Sibtain Ahmed - Profile on Academia.edu (original) (raw)

Papers by Sibtain Ahmed

PLoS One, 2025

Alzheimer's disease (AD) is a neurodegenerative disorder characterized by cognitive decline, driv... more Alzheimer's disease (AD) is a neurodegenerative disorder characterized by cognitive decline, driven by the accumulation of amyloid-beta plaques and neurofibrillary tangles. It involves the dysfunction of key enzymes such as Acetylcholinesterase (AChE) and β-secretase (BACE1), making them critical targets for therapeutic intervention. In this study we investigated an in-house library of 820 secondary metabolites obtained from Ayurvedic plants against AChE and BACE1 with the aim to discover novel leads for AD. Virtual screening resulted in 15 ligands, mostly belonging to the ursane-type or dammarene-type triterpene saponins of Centella asiatica, reestablishing the potency of this plant in drug discovery against AD. The binding affinities were further verified by molecular dynamics (MD) simulation trajectories, including root mean square fluctuations (RMSF), root mean square deviation (RMSD), hydrogen bonding analysis, Coulomb interaction calculation, Lennard-Jones interactions, and the total interaction energy. Moreover, extensive Principal Component Analysis (PCA) and Gibbs free energy landscape were performed. Our results demonstrated three compounds, namely (S)-eriodictyol 7-O-(6-β-O-trans-p-coumaroyl)-β-d-glucopyranoside, sitoindoside-X and 1,5-di-o-caffeoyl quinic acid as more effective in treating AD due to their comparable drug-like properties. Drug-likeness, structural chemistry, pharmacophore, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis support their potential for future drug development. To establish the effectiveness of these lead compounds against AD, additional experimental testing should be performed.

Fermentation, 2025

Fungal species secrete various enzymes and are considered the primary sources of industrially imp... more Fungal species secrete various enzymes and are considered the primary sources of industrially important cellulases. Cellulases are essential natural factors for cellulose degradation and have attracted significant interest for multiple applications. However, reducing the cost and enhancing cellulase production remains a significant challenge. Mutagenesis has opened a new window for enhancing enzyme secretion by modifying the organism's genome. In this study, cellulases from Alternaria citri were produced and characterized, and the optimization for ideal fermentation conditions was performed for three types of cellulases (endoglucanase, exoglucanase, and β-glucosidase) by a wildtype (A. citri) and a mutant strain (A. citri 305). Ethyl methanesulfonate, a chemical mutagen, was used to enhance cellulase production by A. citri. The results demonstrate the improved cellulolytic ability of the mutant strain A. citri 305 utilizing lignocellulosic waste substances, particularly, orange-peel powder, wheat straw, sugarcane bagasse, and sawdust, making this study economically valuable. This evokes the potential for multi-dimensional applications in enzyme production, waste degradation, and biofuel generation. This study highlights that the activity of cellulases to hydrolyze various lignocellulosic substrates is enhanced after mutagenesis.

Chemistry Africa, 2025

Biofuel, including biodiesel derived from animal adipose tissue, emerges as a renewable energy al... more Biofuel, including biodiesel derived from animal adipose tissue, emerges as a renewable energy alternative, markedly mitigating airborne toxic pollutants by exceeding a 50% reduction. In the present research, animal fats, possessing heightened efficacy in biodiesel synthesis, undergo transesterification to refine fuel characteristics, rendering them apt for biofuel applications. Samples of cattle fat from mesentery, pericardium, and abdominal sectors underwent comprehensive analysis encompassing assessment of oil yield, acid number, free fatty acid content, and biodiesel manufacturability. The obtained oils were recorded as 39.46%, 38.74%, and 38.71% from the mesentery, pericardium, and abdominal segments. Gas Chromatography-Flame Ionization Detector (GC-FID) discerns the fatty acid composition, revealing conspicuous concentrations of Palmitic Acid(C 16:0), Stearic Acid(C 18:0), and Linoleic Acid(C 18:1), indicative of major fatty acid constituents. Transesterification of rendered fat ensured biodiesel synthesis, employing alkaline, acidic, and lipase catalysts. Analyses of the data using the single-factor ANOVA test calculated the mean values ± standard deviation for variables. The greater efficacy of alkaline catalyst produced biodiesel roughly 38.56%, 38.95%, and 39.28%, from mesentery, pericardium, and abdominal fat respectively. Gas Chromatography-Mass Spectrometry (GC-MS) examination was performed on a biodiesel sample obtained through an alkaline catalyst. Based on retention duration, each component was identified, exposing the nature of fatty acid methyl esters. This investigation revealed the value of animal fat as a substitute source for the manufacturing of biodiesel. This kind of feedstock was found as easily affordable, cost-effective, energy-rich, and readily available from an economic and commercial perspective. It was assessed as a renewable source in the sense that it is easily replenishable along with least environmental impacts.

Biomass Conversion and Biorefinery, 2025

Itaconic acid is an unsaturated dicarboxylic acid with significant potential as a biological prec... more Itaconic acid is an unsaturated dicarboxylic acid with significant potential as a biological precursor. It can be a substitute for acrylic and methacrylic acids in the production of plastics. It also serves as a versatile monomer in synthesizing various products, including plastics, paints, paper, textiles, adhesives, and super-absorbent polymers. This versatility makes itaconic acid a highly valuable compound in industrial applications. In this study, powdered fruit peels (apple, banana, mango, pomegranate, and sugarcane bagasse) were utilized as a glucose source for solid-state fermentation (SSF) using Aspergillus niger to produce itaconic acid. Among the tested substrates, Mangifera indica (mango) peels yielded the highest amount of itaconic acid (72.3 mg/g) after four days of incubation, followed by pomegranate peels (66.0 mg/g), banana peels (53.5 mg/g), apple peels (51.3 mg/g), and sugarcane bagasse (9.99 mg/g). To enhance production, response surface methodology (RSM) was employed to optimize bioprocess parameters, including moisture content, inoculum size, pH, incubation duration, and peptone concentration. Under optimized conditions, 60% moisture content, 2 mL inoculum size, pH 4, 0.5% peptone concentration, and 72 h of incubation, mango peels produced the highest itaconic acid yield of 88.8 mg/g. Statistical analysis demonstrated the model's reliability, with an F-value of 6.85, a p-value of 0.01, and an R 2 value of 92.75%, validating the dependability of the findings. The extracted itaconic acid was characterized using Fourier Transform Infrared Spectroscopy (FTIR), confirming its identity, while High-Performance Liquid Chromatography (HPLC) analysis determined its purity at 98.74%. This method is significant in addressing environmental and industrial challenges. By repurposing fruit peel waste, a major contributor to environmental pollution, into valuable industrial products, the study highlights the potential for waste valorization and promotes sustainable practices. The findings suggest that this approach could be scaled for commercial production, offering economic and environmental benefits. The use of low-cost, agro-industrial by-products reduces production costs and aligns with global sustainability goals, underscoring the broader implications of this research.

Waste and Biomass Valorization, 2025

This study focuses on biodegradable films with improved functional qualities for food preservatio... more This study focuses on biodegradable films with improved functional qualities for food preservation to provide environmentally acceptable and sustainable packaging solutions. These cutting-edge films respond to the packaging industry's increasing need for eco-friendly substitutes. Composites of chitosan (CS) and polyvinyl alcohol (PVA), biodegradable films augmented with the beneficial properties of Aloe vera gel (AG) and Terminalia Arjuna extract (TAE) were developed. Evidential characterization involved FTIR, SEM, XRD, camera imaging, and mechanical analysis. The evaluation covered thickness, moisture content, optical activity, solubility, antifogging effect, antioxidant, biodegradability, and antibacterial activity to provide suitability for food packaging. FTIR confirmed functional moieties and interlinking while XRD and SEM showed structure (amorphous, porous and homogeneous). Films exhibited prominent antibacterial potential against S. aureus and E. coli. The entire film variants exhibited notable levels of biodegradability, showcasing a weight reduction of up to 94.24%. Additionally, application on fruits revealed promising outcomes in terms of biodegradability, thus offering a compelling environmentally sustainable alternative for packaging. The shelf life of model fruits significantly enhanced, indicating a substantial improvement in preservation capabilities.

Pharmaceuticals , 2025

Background and Aim: Rhoifolin is a bioactive flavonoid that possesses strong antioxidant and anti... more Background and Aim: Rhoifolin is a bioactive flavonoid that possesses strong antioxidant and anti-inflammatory activities. The current investigation aimed to examine the anti-diabetic potential of rhoifolin in streptozotocin-induced diabetic rats. Dose-dependent (10 and 20 mg/kg) anti-hyperglycemic, anti-hyperlipidemic, anti-inflammatory, and antioxidant effects of rhoifolin were evaluated by measuring fasting blood glucose, serum glucose, serum insulin, HOMA-IR, lipidemic status, inflammatory cytokines, and hepatic antioxidant markers. To identify the underlying mechanism behind the anti-diabetic activity of rhoifolin, qRT-PCR was carried out using rat pancreatic and hepatic tissues. Results: The results have shown that rhoifolin produced antioxidant effects, as exhibited by DPPH and ABTS+ assays, respectively. Rhoifolin showed potent alpha-amylase and alpha-glucosidase inhibitory activities. Rhoifolin enhanced the serum insulin level, significantly decreased the serum glucose, HOMA-IR, and cytokine levels, and improved the lipid profile. Rhoifolin also showed a substantial decline in insulin resistance in the treated rats. Rhoifolin significantly raised catalase and superoxide dismutase levels in hepatic tissues while potentially decreasing the malondialdehyde levels. Moreover, rhoifolin significantly down-regulated the MAPK-8, TRAF-6, and TRAF-4 expressions and up-regulated the PDX-1, SIRT-1, INS-1, and GLUT-4 expressions in treated groups. Conclusions: Our results indicate that rhoifolin exhibits a hypoglycemic effect, which appears to be associated with its regulatory impact on metabolic inflammation and oxidative stress markers. This was accompanied by a lower HOMA-IR index, highlighting its potential role in promoting glucose homeostasis and mitigating insulin resistance. According to preliminary results, rhoifolin could further be tested to introduce it as another viable treatment option for diabetes.

PLoS ONE , 2025

To find potential inhibitors of Naegleria fowleri S-adenosyl-L-homocysteine hydrolase (NfSAHH), a... more To find potential inhibitors of Naegleria fowleri S-adenosyl-L-homocysteine hydrolase (NfSAHH), a brain-eating parasite, structure-based drug design was adopted. N. fowlerica causes primary amebic meningoencephalitis (PAM), a fatal central nervous system (CNS) disorder if untreated. NfSAHH protein (PDB ID: 5v96), involved in parasite growth and gene regulation, was targeted and screened against 163 metabolites from Gossypium hirsutum (cotton plant). With the aid of different software and web tools, the metabolites were subjected to several analyses. The RMSD was evaluated to validate our molecular docking strategy. Neplanocin A, a common anti-parasitic medication, was used as a reference to select top ligands for post-docking studies. Significant interactions were observed with residues THR-198, HIS-395, and MET-400. The drug-likeness of the top fifty hits was analyzed using Lipinski, Ghose, Veber, Egan, and Muegge rules. The top ten compounds following Lipinski’s RO5 were studied regarding medicinal chemistry, pharmacokinetic simulation, and Swiss target prediction. Advanced strategies, including molecular dynamic simulations, binding energy calculations, and principal component analysis, were employed for the top three hits, namely curcumin, heliocide H2, and piceid, which indicated that heliocide H2 is the most promising candidate, while curcumin and piceid may need further optimization to improve their stability. Overall, the top ten phytochemicals, dotriacontanol, melissic acid, curcumin, 6,6′-dimethoxygossypol, phytosphingosine 2, methyl stearate, stearic acid, piceid, heliocide H2, and 6-methoxygossypol, reported in our study, are worthy enough to be subjected to in vivo and in vitro experimentation to find a novel drug to treat PAM.

Scientific Reports, 2025

Liver cancer is globally the most frequent fatal malignancy, and its identification is critical f... more Liver cancer is globally the most frequent fatal malignancy, and its identification is critical for making clinical decisions about treatment options. Pathological diagnostics and contemporary imaging technologies provide insufficient information for tumor identification. Hydrogen peroxide (H 2 O 2), an emerging biomarker is a powerful oxidant found in the tumor microenvironment, and stimulates the invasion, proliferation, and metastasis of liver cancer cells. This study describes a medically effective and sensitive electrochemical sensor based on ascorbic acid immobilized zinc selenide nanoparticles (AsA@Zn-Se NPs) decorated on a glassy carbon electrode (GCE) for determining H 2 O 2 in PBS and human serum samples of liver cancer patients. The morphological and structural characterization of fabricated sensor is done by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), ultraviolet-visible (UV-Vis) spectroscopy, energy dispersive X-ray (EDX), and scanning electron microscopy (SEM). Ascorbic acid (AsA), an antioxidant for H 2 O 2 redox behavior, is immobilized on Zn-Se NPs to aid H 2 O 2 detection through cyclic voltammetry (CV). The sensor exhibits a low detection limit, and board linear range of 0.49 µM and 0-70 µM, respectively. The low-cost electrochemical sensor is robust for up to 100 cycles. Elecys AFP assay results validate that increasing alpha-fetoprotein (AFP) concentration, a biomarker for liver cancer, can increase the H 2 O 2 levels in serum samples. Therefore, the proposed sensor can be used to diagnose liver cancer in clinical settings.

Results in Chemistry, 2025

In the current study, parietin was extracted aerobically from lichen and quantified using parieti... more In the current study, parietin was extracted aerobically from lichen and quantified using parietin activity tests. Different parameters were optimized to extract parietin, viz. suspending 1.5 g biomass of lichen in 15 mL methanol and incubating it for 45 min at 37 • C. Parietin-mediated AgNPs were synthesized by 30-minute procurement period with 3 mL of AgNO 3 (3 mM) solution. Visual observations and ultraviolet-visible (UV-Vis) spectra demonstrated that the Ag precursor's treatment changed the color of fresh methanolic extract to greenish-brown. Fourier transfer infrared (FTIR) spectroscopy was used to identify lichen secondary metabolites. The effective synthesis of Xa-AgNPs was further validated by X-ray diffraction patterns and scanning electron microscopy. The free parietin extract and synthesized nanoparticles (Xa-AgNPs) were evaluated for antimicrobial activity against selected bacterial isolates; S. aureus, B. subtilis (gram-positive), E. coli, Pseudomonas sp. (gramnegative) by agar well diffusion method. The results indicated that free parietin extract and synthesized nanoparticles (Xa-AgNPs) have potential antimicrobial activity against selected gram-positive and gram-negative bacterial isolates. The current results exhibited that Xa-AgNPs are potent bactericidal agents and should be considered a promising candidate to combat bacterial infections.

PeerJ, 2024

Itaconic acid is an industrially crucial organic acid due to its broad range of applications. The... more Itaconic acid is an industrially crucial organic acid due to its broad range of applications. The main hurdle in itaconic acid production is the high cost of the substrate, i.e., pure glucose, required for the fermentation process. Pakistan annually produces about 1.7 to 1.8 million metric tonnes of mango fruit. Keeping this in view, the potential of a sugar-rich fruit by-product, i.e., mango peels, was analyzed to be used as a substrate for the biosynthesis of itaconic acid using Aspergillus niger by submerged fermentation. Different physicochemical parameters (incubation period, temperature, agitation rate, inoculum size, and pH) were optimized using the central composite design (CCD) design of response surface methodology (RSM). The maximum production of itaconic acid, i.e., 4.6 g/L, was analyzed using 10% mango peels w/v (water hydrolysate), 3 mL inoculum volume after 5 days of fermentation period at pH 3, and a temperature of 32 C when the media was kept at a 200-rpm agitation speed. The itaconic acid extraction from mango peels was done using the solvent extraction method using n-butanol. The identification and quantification of itaconic acid produced in the study were done using the Fourier Transform Infrared Spectroscopy (FTIR) spectrum and the High-Performance Liquid Chromatography (HPLC) method. According to HPLC analysis, 98.74% purity of itaconic acid was obtained in the research. Hence, it is concluded from the results that sugar-rich mango peels can act as a promising substrate for the biosynthesis of itaconic acid. Further conditions can be optimized at the bioreactor level to meet industrial requirements.

Biology, 2024

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

PLoS One, 2024

Viral diseases pose a serious global health threat due to their rapid transmission and widespread... more Viral diseases pose a serious global health threat due to their rapid transmission and widespread impact. The RNA-dependent RNA polymerase (RdRp) participates in the synthesis, transcription, and replication of viral RNA in host. The current study investigates the antiviral potential of secondary metabolites particularly those derived from bacteria, fungi, and plants to develop novel medicines. Using a virtual screening approach that combines molecular docking and molecular dynamics (MD) simulations, we aimed to discover compounds with strong interactions with RdRp of five different retroviruses. The top five compounds were selected for each viral RdRp based on their docking scores, binding patterns, molecular interactions, and drug-likeness properties. The molecular docking study uncovered several metabolites with antiviral activity against RdRp. For instance, cytochalasin Z8 had the lowest docking score of-8.9 (kcal/mol) against RdRp of SARS-CoV-2, aspulvinone D (-9.2 kcal/mol) against HIV-1, talaromyolide D (-9.9 kcal/mol) for hepatitis C, aspulvinone D (-9.9 kcal/mol) against Ebola and talaromyolide D also maintained the lowest docking score of-9.2 kcal/mol against RdRp enzyme of dengue virus. These compounds showed remarkable antiviral potential comparable to standard drug (remdesivir-7.4 kcal/mol) approved to target RdRp and possess no significant toxicity. The molecular dynamics simulation confirmed that the best selected ligands were firmly bound to their respective target proteins for a simulation time of 200 ns. The identified lead compounds possess distinctive pharmacological characteristics, making them potential candidates for repurposing as antiviral drugs against SARS-CoV-2. Further experimental evaluation and investigation are recommended to ascertain their efficacy and potential.

Pharmaceuticals, 2024

Breast cancer is a prevalent and potentially life-threatening disease that affects women worldwid... more Breast cancer is a prevalent and potentially life-threatening disease that affects women worldwide. Natural products have gained a ention as potential anticancer agents due to their fewer side effects, low toxicity, and cost effectiveness compared to traditional chemotherapy drugs. In the current study, the network pharmacology approach was used following a molecular docking study to evaluate the therapeutic potential of N. sativa-derived phytochemicals against breast cancer. Specifically, the study aimed to identify potential anticancer agents targeting key proteins implicated in breast cancer progression. Five proteins (i.e., EGFR, MAPK3, ESR1, MAPK1, and PTGS2) associated with breast cancer were selected as receptor proteins. Fourteen phytochemicals from N. sativa were prioritized based on drug-likeness (DL) and oral bioavailability (OB) parameters (with criteria set at DL > 0.18 and OB > 30%, respectively). Subsequent analysis of gene targets identified 283 overlapping genes primarily related to breast cancer pathogenesis. Ten hub genes were identified through topological analysis based on their significance in the KEGG pathway and GO annotations. Molecular docking revealed strong binding affinities between folic acid, betulinic acid, stigmasterol, and selected receptor proteins. These phytochemicals also demonstrated druggability potential. In vitro experiments in the MDA-MB-231 breast cancer cell line revealed that betulinic acid and stigmasterol significantly reduced cell viability after 24 h of treatment, confirming their anticancer activity. Furthermore, in vivo evaluation using a DMBA-induced rat model showed that betulinic acid and stigmasterol contributed to the significant recovery of cancer markers. This study aimed to explore the mechanisms underlying the anticancer potential of N. sativa phytochemicals against breast cancer, with the ultimate goal of identifying novel therapeutic candidates for future drug development. Overall, these results highlight betulinic acid and stigmasterol as promising candidates to develop novel anticancer agents against breast cancer. The comprehensive approach of this study, which integrates network pharmacology and molecular docking study and its experimental validation, strengthens the evidence supporting the therapeutic benefits of N. sativa-derived phytochemicals in breast cancer treatment, making them promising candidates for the development of novel anticancer agents against breast cancer.

Journal of Food Quality, 2024

Te increasing world population needs a standard balanced diet to address malnutrition problems. F... more Te increasing world population needs a standard balanced diet to address malnutrition problems. For this purpose, seed priming is one of the best techniques, which helps to increase the production of functional and nutritional food crops. Diferent techniques have been used for seed priming, but biological priming is the most frequently used because biocontrol agents ofer a friendly environment for the growth of food crops. In this study, Momordica charantia L. seeds were subjected to a strain of Enterobacter sp. FD17 as a biocontrol agent at diferent time exposures (i.e., 24 h, 48 h, and 72 h). Leaf growth, favonoids, chlorophyll content, amino acids, soluble sugars, protein, and total soluble phenolics were studied in the vegetative stage. Te yield of nutritive components was evaluated from fruit, peel, and pulp of M. charantia. Biopriming was revealed to improve the fnal emergence rate, mean emergence time, seedling vigor, emergence index, and vigor indices I and II. Among the growth parameters, the root (0.45 ± 0.045 g) and shoot fresh weight (1.23 ± 0.05 g), leaf area (15.52 ± 1.5 cm), shoot length (30.33 ± 0.58 cm), number of fowers (6 ± 1.0), fruit weight (96.33 ± 1.15 g), and germination percentage (56.67 ± 11.55%) were also improved. Among biochemical analyses, biopriming improved chlorophyll a (6.33 ± 0.58 mg/g) and b (8.58 ± 2.5 mg/g), total soluble sugar (33.13 ± 2.24%), and total chlorophyll content (9.0 ± 1.5 mg/g). Te nutritional analysis showed that free amino acids (1.43 ± 0.02 mg/g), total soluble sugar (42.53 ± 1.65%), ash (20.53 ± 2.57%), and catalase (347.47 ± 34.76 U/g) were increased in fruit, while crude fber (3.62 ± 0.1%) and peroxidase (5.61 ± 0.34 U/g) in peel and protein and metabolizable energy in peel and fruit were increased. Among the water, acetone, and methanol extracts, the maximum antibacterial activity was shown by methanol extracts of leaves against Gram-negative and Gram-positive bacterial species (i.e., Pseudomonas aeruginosa and Staphylococcus aureus, respectively) with inhibitory diameters of 3 mm. Biopriming also improved the phenolic contents in the leaves and fruits of M. charantia. Biopriming treatment was also revealed to be directly correlated with antiglycation activity. Terefore, biopriming treatment on seeds could be used to manipulate plant cell metabolism with a substantial improvement in phenolic content, antibacterial activity, and growth of M. charantia.

Molecules, 2023

Infertility is a well-recognized multifactorial problem affecting the majority of people who stru... more Infertility is a well-recognized multifactorial problem affecting the majority of people who struggle with infertility issues. In recent times, among infertility cases, the male factor has acquired importance, and now it contributes to approximately half of the infertility cases because of different abnormalities. In the current study, we used natural phytochemicals as potential drug-lead compounds to target different receptor proteins that are involved in the onset of male infertility. A set of 210 plant phytochemicals were docked counter to active site residues of sex hormone-binding globulin, a disintegrin and metalloproteinase 17, and DNase I as receptor proteins. On the basis of binding scores and molecular dynamics simulation, the phytochemicals tricin, quercetin, malvidin, rhamnetin, isorhamnetin, gallic acid, kaempferol, esculin, robinetin, and okanin were found to be the potential drug candidates to treat male infertility. Molecular dynamics simulation showed tricin as a strong inhibitor of all selected receptor proteins because the ligand–protein complexes remained stabilized during the entire simulation time of 100 ns. Further, an in vivo study was designed to evaluate the effect of tricin in male rats with nicotine-induced infertility. It was explored that a high dose of tricin significantly reduced the levels of alanine transaminase, aspartate transaminase, urea, creatinine, cholesterol, triglyceride, and low-density lipoprotein and raised the level of high-density lipoprotein in intoxicated male rats. A high dose of tricin also increased the reproductive hormones (i.e., testosterone, luteinizing hormone, follicle-stimulating hormone, and prolactin) and reduced the level of DHEA-SO4. The phytochemical (tricin, 10 mg/kg body weight) also showed significant improvement in the histo-architecture after nicotine intoxication in rats. From the current study, it is concluded that the phytochemical tricin could serve as a potential drug candidate to cure male infertility.

Microorganisms, 2023

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

Pharmaceuticals, 2023

Hepatocellular carcinoma (HCC) is the fifth most common and fatal cancer reported, representing 7... more Hepatocellular carcinoma (HCC) is the fifth most common and fatal cancer reported, representing 72.5% of malignancies around the world. The majority of HCC incidents have been associated with infections caused by hepatitis B and C viruses. Many first- and second-line conventional drugs, e.g., sorafenib, cabozantinib, or ramucirumab, have been used for the management of HCC. Despite different combinational therapies, there are still no defined biomarkers for an early stage diagnosis of HCC. The current study evaluated the potential of Bergenia stracheyi, Bergenia ciliata, Bergenia pacumbis, and Bergenia purpurascens, which belong to the family Saxifragaceae, to treat HCC using an integrated network pharmacology and molecular docking approach. Four active phytochemicals were selected based on oral bioavailability (OB) and drug likeness (DL) parameters. The criteria of phytochemical selection were set to OB > 30% and DL > 0.18. Similarly, the gene targets related to Bergenia spp. and the genes related to HCC were retrieved from different databases. The integration of these genes revealed 98 most common overlapping genes, which were mainly interrelated with HCC pathogenesis. Ultimately, the 98 Bergenia-HCC associated genes were used for protein–protein interaction (PPI), Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway, and Gene Ontology (GO) enrichment analyses. Finally, the topological analysis revealed the top ten hub genes with maximum degree rank. From the top ten genes, STAT3, MAPK3, and SRC were selected due to their involvement in GO annotation and KEGG pathway. To confirm the network pharmacology results, molecular docking analysis was performed to target STAT3, MAPK3, and SRC receptor proteins. The phytochemical (+)-catechin 3-gallate exhibited a maximum binding score and strong residue interactions with the active amino acids of MAPK3-binding pockets (S-score: −10.2 kcal/mol), SRC (S-score: −8.9 kcal/mol), and STAT3 (S-score: −8.9 kcal/mol) as receptor proteins. (+)-Catechin 3-gallate and β-sitosterol induced a significant reduction in cell viability in HepG2 after 24 h of treatment in a dose-dependent manner. The results of this study explore the potential of (+)-catechin 3-gallate and β-sitosterol, which can be used in the future as potential drug candidates to suppress HCC.

Cellular and Molecular Biology, 2021

ancer is the leading cause of death, accounting for approximately one out of six people dying wit... more ancer is the leading cause of death, accounting for approximately one out of six people dying with this disease worldwide. Among all, the breast and ovarian cancers are top-ranked causes of women mortalities compared to other disorders. Although, there is advancement in technologies, but still, there are unresolved concerns to overcome the global disease burden. Currently, plants are being explored as a natural remedy to cure disorders. This research was planned to explore phytochemicals in methanolic extracts of Zizyphus mauritiana and Triticum aestivum, and their pharmacological activities were studied through Agrobacterium tumefaciens bacteria, in vitro breast cancer cell line and ovarian cancer cell line to find out novel candidates in disease control and prevention. Eleven different types of bioactive compounds were analysed in the tested extracts. The highest crude extracts percentage (75±0.02) was observed with Z. mauritiana. The extracts showed promising cell growth inhibiti...

Molecules, 2023

Diabetes mellitus is a chronic metabolic disorder defined as hyperglycemia and pancreatic β-cell ... more Diabetes mellitus is a chronic metabolic disorder defined as hyperglycemia and pancreatic β-cell deterioration, leading to other complications such as cardiomyopathy. The current study assessed the therapeutic effects of phenolic acids extracted from Jasminum sambac phenols of leaves (JSP) against diabetes-induced cardiomyopathy in rats. The rats were divided into four groups, with each group consisting of 20 rats. The rats were given intraperitoneal injections of alloxan monohydrate (150 mg/kg) to induce diabetes. The diabetes-induced groups (III and IV) received treatment for six weeks that included 250 and 500 mg/kg of JSP extract, respectively. In the treated rats, the results demonstrated that JSP extract restored fasting glucose, serum glucose, and hyperlipidemia. Alloxan induced cardiomyopathy, promoted oxidative stress, and altered cardiac function biomarkers, including cardiac troponin I, proBNP, CK-MB, LDH, and IMA. The JSP extract-treated rats showed improved cardiac func...

ACS Food Science & Technology , 2023

Studies investigating the bioactivity application of Streptococcus thermophilus FUA329, a potenti... more Studies investigating the bioactivity application of Streptococcus thermophilus FUA329, a potential urolithin Aproducing strain isolated from human breast milk in a previous study, are insufficient. We here investigated the changes in polyphenols and antioxidant activities of pomegranate peels before and after fermentation by S. thermophilus FUA329. Liquid chromatography−mass spectrometry was used to detect the polyphenols in the fermentation broth. Total phenolic and flavonoid contents were used as indicators of the antioxidant activity of the broth. The results revealed that the total phenolic and flavonoid contents of the fermented pomegranate peels peaked at 48 h (122.54 ± 0.93 mg GAE/100 mL and 26.09 ± 1.11 mg RE/100 mL, respectively), and urolithins, especially urolithin A, produced by the strain during fermentation were considered a new and primary metabolite that enhances the antioxidant ability of the fermentation broth. Thus, as a potential probiotic, S. thermophilus FUA329 can transform ellagic acid in pomegranate peels to urolithin A and improve the antioxidant power of natural foods.

PLoS One, 2025

Alzheimer's disease (AD) is a neurodegenerative disorder characterized by cognitive decline, driv... more Alzheimer's disease (AD) is a neurodegenerative disorder characterized by cognitive decline, driven by the accumulation of amyloid-beta plaques and neurofibrillary tangles. It involves the dysfunction of key enzymes such as Acetylcholinesterase (AChE) and β-secretase (BACE1), making them critical targets for therapeutic intervention. In this study we investigated an in-house library of 820 secondary metabolites obtained from Ayurvedic plants against AChE and BACE1 with the aim to discover novel leads for AD. Virtual screening resulted in 15 ligands, mostly belonging to the ursane-type or dammarene-type triterpene saponins of Centella asiatica, reestablishing the potency of this plant in drug discovery against AD. The binding affinities were further verified by molecular dynamics (MD) simulation trajectories, including root mean square fluctuations (RMSF), root mean square deviation (RMSD), hydrogen bonding analysis, Coulomb interaction calculation, Lennard-Jones interactions, and the total interaction energy. Moreover, extensive Principal Component Analysis (PCA) and Gibbs free energy landscape were performed. Our results demonstrated three compounds, namely (S)-eriodictyol 7-O-(6-β-O-trans-p-coumaroyl)-β-d-glucopyranoside, sitoindoside-X and 1,5-di-o-caffeoyl quinic acid as more effective in treating AD due to their comparable drug-like properties. Drug-likeness, structural chemistry, pharmacophore, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis support their potential for future drug development. To establish the effectiveness of these lead compounds against AD, additional experimental testing should be performed.

Fermentation, 2025

Fungal species secrete various enzymes and are considered the primary sources of industrially imp... more Fungal species secrete various enzymes and are considered the primary sources of industrially important cellulases. Cellulases are essential natural factors for cellulose degradation and have attracted significant interest for multiple applications. However, reducing the cost and enhancing cellulase production remains a significant challenge. Mutagenesis has opened a new window for enhancing enzyme secretion by modifying the organism's genome. In this study, cellulases from Alternaria citri were produced and characterized, and the optimization for ideal fermentation conditions was performed for three types of cellulases (endoglucanase, exoglucanase, and β-glucosidase) by a wildtype (A. citri) and a mutant strain (A. citri 305). Ethyl methanesulfonate, a chemical mutagen, was used to enhance cellulase production by A. citri. The results demonstrate the improved cellulolytic ability of the mutant strain A. citri 305 utilizing lignocellulosic waste substances, particularly, orange-peel powder, wheat straw, sugarcane bagasse, and sawdust, making this study economically valuable. This evokes the potential for multi-dimensional applications in enzyme production, waste degradation, and biofuel generation. This study highlights that the activity of cellulases to hydrolyze various lignocellulosic substrates is enhanced after mutagenesis.

Chemistry Africa, 2025

Biofuel, including biodiesel derived from animal adipose tissue, emerges as a renewable energy al... more Biofuel, including biodiesel derived from animal adipose tissue, emerges as a renewable energy alternative, markedly mitigating airborne toxic pollutants by exceeding a 50% reduction. In the present research, animal fats, possessing heightened efficacy in biodiesel synthesis, undergo transesterification to refine fuel characteristics, rendering them apt for biofuel applications. Samples of cattle fat from mesentery, pericardium, and abdominal sectors underwent comprehensive analysis encompassing assessment of oil yield, acid number, free fatty acid content, and biodiesel manufacturability. The obtained oils were recorded as 39.46%, 38.74%, and 38.71% from the mesentery, pericardium, and abdominal segments. Gas Chromatography-Flame Ionization Detector (GC-FID) discerns the fatty acid composition, revealing conspicuous concentrations of Palmitic Acid(C 16:0), Stearic Acid(C 18:0), and Linoleic Acid(C 18:1), indicative of major fatty acid constituents. Transesterification of rendered fat ensured biodiesel synthesis, employing alkaline, acidic, and lipase catalysts. Analyses of the data using the single-factor ANOVA test calculated the mean values ± standard deviation for variables. The greater efficacy of alkaline catalyst produced biodiesel roughly 38.56%, 38.95%, and 39.28%, from mesentery, pericardium, and abdominal fat respectively. Gas Chromatography-Mass Spectrometry (GC-MS) examination was performed on a biodiesel sample obtained through an alkaline catalyst. Based on retention duration, each component was identified, exposing the nature of fatty acid methyl esters. This investigation revealed the value of animal fat as a substitute source for the manufacturing of biodiesel. This kind of feedstock was found as easily affordable, cost-effective, energy-rich, and readily available from an economic and commercial perspective. It was assessed as a renewable source in the sense that it is easily replenishable along with least environmental impacts.

Biomass Conversion and Biorefinery, 2025

Itaconic acid is an unsaturated dicarboxylic acid with significant potential as a biological prec... more Itaconic acid is an unsaturated dicarboxylic acid with significant potential as a biological precursor. It can be a substitute for acrylic and methacrylic acids in the production of plastics. It also serves as a versatile monomer in synthesizing various products, including plastics, paints, paper, textiles, adhesives, and super-absorbent polymers. This versatility makes itaconic acid a highly valuable compound in industrial applications. In this study, powdered fruit peels (apple, banana, mango, pomegranate, and sugarcane bagasse) were utilized as a glucose source for solid-state fermentation (SSF) using Aspergillus niger to produce itaconic acid. Among the tested substrates, Mangifera indica (mango) peels yielded the highest amount of itaconic acid (72.3 mg/g) after four days of incubation, followed by pomegranate peels (66.0 mg/g), banana peels (53.5 mg/g), apple peels (51.3 mg/g), and sugarcane bagasse (9.99 mg/g). To enhance production, response surface methodology (RSM) was employed to optimize bioprocess parameters, including moisture content, inoculum size, pH, incubation duration, and peptone concentration. Under optimized conditions, 60% moisture content, 2 mL inoculum size, pH 4, 0.5% peptone concentration, and 72 h of incubation, mango peels produced the highest itaconic acid yield of 88.8 mg/g. Statistical analysis demonstrated the model's reliability, with an F-value of 6.85, a p-value of 0.01, and an R 2 value of 92.75%, validating the dependability of the findings. The extracted itaconic acid was characterized using Fourier Transform Infrared Spectroscopy (FTIR), confirming its identity, while High-Performance Liquid Chromatography (HPLC) analysis determined its purity at 98.74%. This method is significant in addressing environmental and industrial challenges. By repurposing fruit peel waste, a major contributor to environmental pollution, into valuable industrial products, the study highlights the potential for waste valorization and promotes sustainable practices. The findings suggest that this approach could be scaled for commercial production, offering economic and environmental benefits. The use of low-cost, agro-industrial by-products reduces production costs and aligns with global sustainability goals, underscoring the broader implications of this research.

Waste and Biomass Valorization, 2025

This study focuses on biodegradable films with improved functional qualities for food preservatio... more This study focuses on biodegradable films with improved functional qualities for food preservation to provide environmentally acceptable and sustainable packaging solutions. These cutting-edge films respond to the packaging industry's increasing need for eco-friendly substitutes. Composites of chitosan (CS) and polyvinyl alcohol (PVA), biodegradable films augmented with the beneficial properties of Aloe vera gel (AG) and Terminalia Arjuna extract (TAE) were developed. Evidential characterization involved FTIR, SEM, XRD, camera imaging, and mechanical analysis. The evaluation covered thickness, moisture content, optical activity, solubility, antifogging effect, antioxidant, biodegradability, and antibacterial activity to provide suitability for food packaging. FTIR confirmed functional moieties and interlinking while XRD and SEM showed structure (amorphous, porous and homogeneous). Films exhibited prominent antibacterial potential against S. aureus and E. coli. The entire film variants exhibited notable levels of biodegradability, showcasing a weight reduction of up to 94.24%. Additionally, application on fruits revealed promising outcomes in terms of biodegradability, thus offering a compelling environmentally sustainable alternative for packaging. The shelf life of model fruits significantly enhanced, indicating a substantial improvement in preservation capabilities.

Pharmaceuticals , 2025

Background and Aim: Rhoifolin is a bioactive flavonoid that possesses strong antioxidant and anti... more Background and Aim: Rhoifolin is a bioactive flavonoid that possesses strong antioxidant and anti-inflammatory activities. The current investigation aimed to examine the anti-diabetic potential of rhoifolin in streptozotocin-induced diabetic rats. Dose-dependent (10 and 20 mg/kg) anti-hyperglycemic, anti-hyperlipidemic, anti-inflammatory, and antioxidant effects of rhoifolin were evaluated by measuring fasting blood glucose, serum glucose, serum insulin, HOMA-IR, lipidemic status, inflammatory cytokines, and hepatic antioxidant markers. To identify the underlying mechanism behind the anti-diabetic activity of rhoifolin, qRT-PCR was carried out using rat pancreatic and hepatic tissues. Results: The results have shown that rhoifolin produced antioxidant effects, as exhibited by DPPH and ABTS+ assays, respectively. Rhoifolin showed potent alpha-amylase and alpha-glucosidase inhibitory activities. Rhoifolin enhanced the serum insulin level, significantly decreased the serum glucose, HOMA-IR, and cytokine levels, and improved the lipid profile. Rhoifolin also showed a substantial decline in insulin resistance in the treated rats. Rhoifolin significantly raised catalase and superoxide dismutase levels in hepatic tissues while potentially decreasing the malondialdehyde levels. Moreover, rhoifolin significantly down-regulated the MAPK-8, TRAF-6, and TRAF-4 expressions and up-regulated the PDX-1, SIRT-1, INS-1, and GLUT-4 expressions in treated groups. Conclusions: Our results indicate that rhoifolin exhibits a hypoglycemic effect, which appears to be associated with its regulatory impact on metabolic inflammation and oxidative stress markers. This was accompanied by a lower HOMA-IR index, highlighting its potential role in promoting glucose homeostasis and mitigating insulin resistance. According to preliminary results, rhoifolin could further be tested to introduce it as another viable treatment option for diabetes.

PLoS ONE , 2025

To find potential inhibitors of Naegleria fowleri S-adenosyl-L-homocysteine hydrolase (NfSAHH), a... more To find potential inhibitors of Naegleria fowleri S-adenosyl-L-homocysteine hydrolase (NfSAHH), a brain-eating parasite, structure-based drug design was adopted. N. fowlerica causes primary amebic meningoencephalitis (PAM), a fatal central nervous system (CNS) disorder if untreated. NfSAHH protein (PDB ID: 5v96), involved in parasite growth and gene regulation, was targeted and screened against 163 metabolites from Gossypium hirsutum (cotton plant). With the aid of different software and web tools, the metabolites were subjected to several analyses. The RMSD was evaluated to validate our molecular docking strategy. Neplanocin A, a common anti-parasitic medication, was used as a reference to select top ligands for post-docking studies. Significant interactions were observed with residues THR-198, HIS-395, and MET-400. The drug-likeness of the top fifty hits was analyzed using Lipinski, Ghose, Veber, Egan, and Muegge rules. The top ten compounds following Lipinski’s RO5 were studied regarding medicinal chemistry, pharmacokinetic simulation, and Swiss target prediction. Advanced strategies, including molecular dynamic simulations, binding energy calculations, and principal component analysis, were employed for the top three hits, namely curcumin, heliocide H2, and piceid, which indicated that heliocide H2 is the most promising candidate, while curcumin and piceid may need further optimization to improve their stability. Overall, the top ten phytochemicals, dotriacontanol, melissic acid, curcumin, 6,6′-dimethoxygossypol, phytosphingosine 2, methyl stearate, stearic acid, piceid, heliocide H2, and 6-methoxygossypol, reported in our study, are worthy enough to be subjected to in vivo and in vitro experimentation to find a novel drug to treat PAM.

Scientific Reports, 2025

Liver cancer is globally the most frequent fatal malignancy, and its identification is critical f... more Liver cancer is globally the most frequent fatal malignancy, and its identification is critical for making clinical decisions about treatment options. Pathological diagnostics and contemporary imaging technologies provide insufficient information for tumor identification. Hydrogen peroxide (H 2 O 2), an emerging biomarker is a powerful oxidant found in the tumor microenvironment, and stimulates the invasion, proliferation, and metastasis of liver cancer cells. This study describes a medically effective and sensitive electrochemical sensor based on ascorbic acid immobilized zinc selenide nanoparticles (AsA@Zn-Se NPs) decorated on a glassy carbon electrode (GCE) for determining H 2 O 2 in PBS and human serum samples of liver cancer patients. The morphological and structural characterization of fabricated sensor is done by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), ultraviolet-visible (UV-Vis) spectroscopy, energy dispersive X-ray (EDX), and scanning electron microscopy (SEM). Ascorbic acid (AsA), an antioxidant for H 2 O 2 redox behavior, is immobilized on Zn-Se NPs to aid H 2 O 2 detection through cyclic voltammetry (CV). The sensor exhibits a low detection limit, and board linear range of 0.49 µM and 0-70 µM, respectively. The low-cost electrochemical sensor is robust for up to 100 cycles. Elecys AFP assay results validate that increasing alpha-fetoprotein (AFP) concentration, a biomarker for liver cancer, can increase the H 2 O 2 levels in serum samples. Therefore, the proposed sensor can be used to diagnose liver cancer in clinical settings.

Results in Chemistry, 2025

In the current study, parietin was extracted aerobically from lichen and quantified using parieti... more In the current study, parietin was extracted aerobically from lichen and quantified using parietin activity tests. Different parameters were optimized to extract parietin, viz. suspending 1.5 g biomass of lichen in 15 mL methanol and incubating it for 45 min at 37 • C. Parietin-mediated AgNPs were synthesized by 30-minute procurement period with 3 mL of AgNO 3 (3 mM) solution. Visual observations and ultraviolet-visible (UV-Vis) spectra demonstrated that the Ag precursor's treatment changed the color of fresh methanolic extract to greenish-brown. Fourier transfer infrared (FTIR) spectroscopy was used to identify lichen secondary metabolites. The effective synthesis of Xa-AgNPs was further validated by X-ray diffraction patterns and scanning electron microscopy. The free parietin extract and synthesized nanoparticles (Xa-AgNPs) were evaluated for antimicrobial activity against selected bacterial isolates; S. aureus, B. subtilis (gram-positive), E. coli, Pseudomonas sp. (gramnegative) by agar well diffusion method. The results indicated that free parietin extract and synthesized nanoparticles (Xa-AgNPs) have potential antimicrobial activity against selected gram-positive and gram-negative bacterial isolates. The current results exhibited that Xa-AgNPs are potent bactericidal agents and should be considered a promising candidate to combat bacterial infections.

PeerJ, 2024

Itaconic acid is an industrially crucial organic acid due to its broad range of applications. The... more Itaconic acid is an industrially crucial organic acid due to its broad range of applications. The main hurdle in itaconic acid production is the high cost of the substrate, i.e., pure glucose, required for the fermentation process. Pakistan annually produces about 1.7 to 1.8 million metric tonnes of mango fruit. Keeping this in view, the potential of a sugar-rich fruit by-product, i.e., mango peels, was analyzed to be used as a substrate for the biosynthesis of itaconic acid using Aspergillus niger by submerged fermentation. Different physicochemical parameters (incubation period, temperature, agitation rate, inoculum size, and pH) were optimized using the central composite design (CCD) design of response surface methodology (RSM). The maximum production of itaconic acid, i.e., 4.6 g/L, was analyzed using 10% mango peels w/v (water hydrolysate), 3 mL inoculum volume after 5 days of fermentation period at pH 3, and a temperature of 32 C when the media was kept at a 200-rpm agitation speed. The itaconic acid extraction from mango peels was done using the solvent extraction method using n-butanol. The identification and quantification of itaconic acid produced in the study were done using the Fourier Transform Infrared Spectroscopy (FTIR) spectrum and the High-Performance Liquid Chromatography (HPLC) method. According to HPLC analysis, 98.74% purity of itaconic acid was obtained in the research. Hence, it is concluded from the results that sugar-rich mango peels can act as a promising substrate for the biosynthesis of itaconic acid. Further conditions can be optimized at the bioreactor level to meet industrial requirements.

Biology, 2024

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

PLoS One, 2024

Viral diseases pose a serious global health threat due to their rapid transmission and widespread... more Viral diseases pose a serious global health threat due to their rapid transmission and widespread impact. The RNA-dependent RNA polymerase (RdRp) participates in the synthesis, transcription, and replication of viral RNA in host. The current study investigates the antiviral potential of secondary metabolites particularly those derived from bacteria, fungi, and plants to develop novel medicines. Using a virtual screening approach that combines molecular docking and molecular dynamics (MD) simulations, we aimed to discover compounds with strong interactions with RdRp of five different retroviruses. The top five compounds were selected for each viral RdRp based on their docking scores, binding patterns, molecular interactions, and drug-likeness properties. The molecular docking study uncovered several metabolites with antiviral activity against RdRp. For instance, cytochalasin Z8 had the lowest docking score of-8.9 (kcal/mol) against RdRp of SARS-CoV-2, aspulvinone D (-9.2 kcal/mol) against HIV-1, talaromyolide D (-9.9 kcal/mol) for hepatitis C, aspulvinone D (-9.9 kcal/mol) against Ebola and talaromyolide D also maintained the lowest docking score of-9.2 kcal/mol against RdRp enzyme of dengue virus. These compounds showed remarkable antiviral potential comparable to standard drug (remdesivir-7.4 kcal/mol) approved to target RdRp and possess no significant toxicity. The molecular dynamics simulation confirmed that the best selected ligands were firmly bound to their respective target proteins for a simulation time of 200 ns. The identified lead compounds possess distinctive pharmacological characteristics, making them potential candidates for repurposing as antiviral drugs against SARS-CoV-2. Further experimental evaluation and investigation are recommended to ascertain their efficacy and potential.

Pharmaceuticals, 2024

Breast cancer is a prevalent and potentially life-threatening disease that affects women worldwid... more Breast cancer is a prevalent and potentially life-threatening disease that affects women worldwide. Natural products have gained a ention as potential anticancer agents due to their fewer side effects, low toxicity, and cost effectiveness compared to traditional chemotherapy drugs. In the current study, the network pharmacology approach was used following a molecular docking study to evaluate the therapeutic potential of N. sativa-derived phytochemicals against breast cancer. Specifically, the study aimed to identify potential anticancer agents targeting key proteins implicated in breast cancer progression. Five proteins (i.e., EGFR, MAPK3, ESR1, MAPK1, and PTGS2) associated with breast cancer were selected as receptor proteins. Fourteen phytochemicals from N. sativa were prioritized based on drug-likeness (DL) and oral bioavailability (OB) parameters (with criteria set at DL > 0.18 and OB > 30%, respectively). Subsequent analysis of gene targets identified 283 overlapping genes primarily related to breast cancer pathogenesis. Ten hub genes were identified through topological analysis based on their significance in the KEGG pathway and GO annotations. Molecular docking revealed strong binding affinities between folic acid, betulinic acid, stigmasterol, and selected receptor proteins. These phytochemicals also demonstrated druggability potential. In vitro experiments in the MDA-MB-231 breast cancer cell line revealed that betulinic acid and stigmasterol significantly reduced cell viability after 24 h of treatment, confirming their anticancer activity. Furthermore, in vivo evaluation using a DMBA-induced rat model showed that betulinic acid and stigmasterol contributed to the significant recovery of cancer markers. This study aimed to explore the mechanisms underlying the anticancer potential of N. sativa phytochemicals against breast cancer, with the ultimate goal of identifying novel therapeutic candidates for future drug development. Overall, these results highlight betulinic acid and stigmasterol as promising candidates to develop novel anticancer agents against breast cancer. The comprehensive approach of this study, which integrates network pharmacology and molecular docking study and its experimental validation, strengthens the evidence supporting the therapeutic benefits of N. sativa-derived phytochemicals in breast cancer treatment, making them promising candidates for the development of novel anticancer agents against breast cancer.

Journal of Food Quality, 2024

Te increasing world population needs a standard balanced diet to address malnutrition problems. F... more Te increasing world population needs a standard balanced diet to address malnutrition problems. For this purpose, seed priming is one of the best techniques, which helps to increase the production of functional and nutritional food crops. Diferent techniques have been used for seed priming, but biological priming is the most frequently used because biocontrol agents ofer a friendly environment for the growth of food crops. In this study, Momordica charantia L. seeds were subjected to a strain of Enterobacter sp. FD17 as a biocontrol agent at diferent time exposures (i.e., 24 h, 48 h, and 72 h). Leaf growth, favonoids, chlorophyll content, amino acids, soluble sugars, protein, and total soluble phenolics were studied in the vegetative stage. Te yield of nutritive components was evaluated from fruit, peel, and pulp of M. charantia. Biopriming was revealed to improve the fnal emergence rate, mean emergence time, seedling vigor, emergence index, and vigor indices I and II. Among the growth parameters, the root (0.45 ± 0.045 g) and shoot fresh weight (1.23 ± 0.05 g), leaf area (15.52 ± 1.5 cm), shoot length (30.33 ± 0.58 cm), number of fowers (6 ± 1.0), fruit weight (96.33 ± 1.15 g), and germination percentage (56.67 ± 11.55%) were also improved. Among biochemical analyses, biopriming improved chlorophyll a (6.33 ± 0.58 mg/g) and b (8.58 ± 2.5 mg/g), total soluble sugar (33.13 ± 2.24%), and total chlorophyll content (9.0 ± 1.5 mg/g). Te nutritional analysis showed that free amino acids (1.43 ± 0.02 mg/g), total soluble sugar (42.53 ± 1.65%), ash (20.53 ± 2.57%), and catalase (347.47 ± 34.76 U/g) were increased in fruit, while crude fber (3.62 ± 0.1%) and peroxidase (5.61 ± 0.34 U/g) in peel and protein and metabolizable energy in peel and fruit were increased. Among the water, acetone, and methanol extracts, the maximum antibacterial activity was shown by methanol extracts of leaves against Gram-negative and Gram-positive bacterial species (i.e., Pseudomonas aeruginosa and Staphylococcus aureus, respectively) with inhibitory diameters of 3 mm. Biopriming also improved the phenolic contents in the leaves and fruits of M. charantia. Biopriming treatment was also revealed to be directly correlated with antiglycation activity. Terefore, biopriming treatment on seeds could be used to manipulate plant cell metabolism with a substantial improvement in phenolic content, antibacterial activity, and growth of M. charantia.

Molecules, 2023

Infertility is a well-recognized multifactorial problem affecting the majority of people who stru... more Infertility is a well-recognized multifactorial problem affecting the majority of people who struggle with infertility issues. In recent times, among infertility cases, the male factor has acquired importance, and now it contributes to approximately half of the infertility cases because of different abnormalities. In the current study, we used natural phytochemicals as potential drug-lead compounds to target different receptor proteins that are involved in the onset of male infertility. A set of 210 plant phytochemicals were docked counter to active site residues of sex hormone-binding globulin, a disintegrin and metalloproteinase 17, and DNase I as receptor proteins. On the basis of binding scores and molecular dynamics simulation, the phytochemicals tricin, quercetin, malvidin, rhamnetin, isorhamnetin, gallic acid, kaempferol, esculin, robinetin, and okanin were found to be the potential drug candidates to treat male infertility. Molecular dynamics simulation showed tricin as a strong inhibitor of all selected receptor proteins because the ligand–protein complexes remained stabilized during the entire simulation time of 100 ns. Further, an in vivo study was designed to evaluate the effect of tricin in male rats with nicotine-induced infertility. It was explored that a high dose of tricin significantly reduced the levels of alanine transaminase, aspartate transaminase, urea, creatinine, cholesterol, triglyceride, and low-density lipoprotein and raised the level of high-density lipoprotein in intoxicated male rats. A high dose of tricin also increased the reproductive hormones (i.e., testosterone, luteinizing hormone, follicle-stimulating hormone, and prolactin) and reduced the level of DHEA-SO4. The phytochemical (tricin, 10 mg/kg body weight) also showed significant improvement in the histo-architecture after nicotine intoxication in rats. From the current study, it is concluded that the phytochemical tricin could serve as a potential drug candidate to cure male infertility.

Microorganisms, 2023

This article is an open access article distributed under the terms and conditions of the Creative... more This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY

Pharmaceuticals, 2023

Hepatocellular carcinoma (HCC) is the fifth most common and fatal cancer reported, representing 7... more Hepatocellular carcinoma (HCC) is the fifth most common and fatal cancer reported, representing 72.5% of malignancies around the world. The majority of HCC incidents have been associated with infections caused by hepatitis B and C viruses. Many first- and second-line conventional drugs, e.g., sorafenib, cabozantinib, or ramucirumab, have been used for the management of HCC. Despite different combinational therapies, there are still no defined biomarkers for an early stage diagnosis of HCC. The current study evaluated the potential of Bergenia stracheyi, Bergenia ciliata, Bergenia pacumbis, and Bergenia purpurascens, which belong to the family Saxifragaceae, to treat HCC using an integrated network pharmacology and molecular docking approach. Four active phytochemicals were selected based on oral bioavailability (OB) and drug likeness (DL) parameters. The criteria of phytochemical selection were set to OB > 30% and DL > 0.18. Similarly, the gene targets related to Bergenia spp. and the genes related to HCC were retrieved from different databases. The integration of these genes revealed 98 most common overlapping genes, which were mainly interrelated with HCC pathogenesis. Ultimately, the 98 Bergenia-HCC associated genes were used for protein–protein interaction (PPI), Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway, and Gene Ontology (GO) enrichment analyses. Finally, the topological analysis revealed the top ten hub genes with maximum degree rank. From the top ten genes, STAT3, MAPK3, and SRC were selected due to their involvement in GO annotation and KEGG pathway. To confirm the network pharmacology results, molecular docking analysis was performed to target STAT3, MAPK3, and SRC receptor proteins. The phytochemical (+)-catechin 3-gallate exhibited a maximum binding score and strong residue interactions with the active amino acids of MAPK3-binding pockets (S-score: −10.2 kcal/mol), SRC (S-score: −8.9 kcal/mol), and STAT3 (S-score: −8.9 kcal/mol) as receptor proteins. (+)-Catechin 3-gallate and β-sitosterol induced a significant reduction in cell viability in HepG2 after 24 h of treatment in a dose-dependent manner. The results of this study explore the potential of (+)-catechin 3-gallate and β-sitosterol, which can be used in the future as potential drug candidates to suppress HCC.

Cellular and Molecular Biology, 2021

ancer is the leading cause of death, accounting for approximately one out of six people dying wit... more ancer is the leading cause of death, accounting for approximately one out of six people dying with this disease worldwide. Among all, the breast and ovarian cancers are top-ranked causes of women mortalities compared to other disorders. Although, there is advancement in technologies, but still, there are unresolved concerns to overcome the global disease burden. Currently, plants are being explored as a natural remedy to cure disorders. This research was planned to explore phytochemicals in methanolic extracts of Zizyphus mauritiana and Triticum aestivum, and their pharmacological activities were studied through Agrobacterium tumefaciens bacteria, in vitro breast cancer cell line and ovarian cancer cell line to find out novel candidates in disease control and prevention. Eleven different types of bioactive compounds were analysed in the tested extracts. The highest crude extracts percentage (75±0.02) was observed with Z. mauritiana. The extracts showed promising cell growth inhibiti...

Molecules, 2023

Diabetes mellitus is a chronic metabolic disorder defined as hyperglycemia and pancreatic β-cell ... more Diabetes mellitus is a chronic metabolic disorder defined as hyperglycemia and pancreatic β-cell deterioration, leading to other complications such as cardiomyopathy. The current study assessed the therapeutic effects of phenolic acids extracted from Jasminum sambac phenols of leaves (JSP) against diabetes-induced cardiomyopathy in rats. The rats were divided into four groups, with each group consisting of 20 rats. The rats were given intraperitoneal injections of alloxan monohydrate (150 mg/kg) to induce diabetes. The diabetes-induced groups (III and IV) received treatment for six weeks that included 250 and 500 mg/kg of JSP extract, respectively. In the treated rats, the results demonstrated that JSP extract restored fasting glucose, serum glucose, and hyperlipidemia. Alloxan induced cardiomyopathy, promoted oxidative stress, and altered cardiac function biomarkers, including cardiac troponin I, proBNP, CK-MB, LDH, and IMA. The JSP extract-treated rats showed improved cardiac func...

ACS Food Science & Technology , 2023

Studies investigating the bioactivity application of Streptococcus thermophilus FUA329, a potenti... more Studies investigating the bioactivity application of Streptococcus thermophilus FUA329, a potential urolithin Aproducing strain isolated from human breast milk in a previous study, are insufficient. We here investigated the changes in polyphenols and antioxidant activities of pomegranate peels before and after fermentation by S. thermophilus FUA329. Liquid chromatography−mass spectrometry was used to detect the polyphenols in the fermentation broth. Total phenolic and flavonoid contents were used as indicators of the antioxidant activity of the broth. The results revealed that the total phenolic and flavonoid contents of the fermented pomegranate peels peaked at 48 h (122.54 ± 0.93 mg GAE/100 mL and 26.09 ± 1.11 mg RE/100 mL, respectively), and urolithins, especially urolithin A, produced by the strain during fermentation were considered a new and primary metabolite that enhances the antioxidant ability of the fermentation broth. Thus, as a potential probiotic, S. thermophilus FUA329 can transform ellagic acid in pomegranate peels to urolithin A and improve the antioxidant power of natural foods.