Syed Badshah - Academia.edu (original) (raw)

Papers by Syed Badshah

Research paper thumbnail of Production, optimization, and purification of alkaline thermotolerant protease from newly isolated Phalaris minor seeds

International Journal of Biological Macromolecules

Research paper thumbnail of Morita Baylis Hillman Adduct Serves as Ligand in the Synthesis of Transition Metal Complexes Exhibiting Antibacterial Activity

Pharmaceutical Chemistry Journal

Research paper thumbnail of Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches

Molecules

Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the ... more Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the health of millions of people globally and has affected almost every sphere of life. Many efforts are being made to combat the COVID-19 pandemic’s emerging and recurrent waves caused by its evolving and more infectious variants. As a result, novel and unexpected targets for SARS-CoV-2 have been considered for drug discovery. 2′-O-Methyltransferase (nsp10/nsp16) is a significant and appealing target in the SARS-CoV-2 life cycle because it protects viral RNA from the host degradative enzymes via a cap formation process. In this work, we propose prospective allosteric inhibitors that target the allosteric site, SARS-CoV-2 MTase. Four drug libraries containing ~119,483 compounds were screened against the allosteric site of SARS-CoV-2 MTase identified in our research. The identified best compounds exhibited robust molecular interactions and alloscore-score rankings with the allosteric site of ...

Research paper thumbnail of Prokinetic and Laxative Effects of Chrozophora tinctoria Whole Plant Extract

Molecules

Chrozophora tinctoria (Euphorbiaceae) has been used as an emetic, anthelminthic, and cathartic ag... more Chrozophora tinctoria (Euphorbiaceae) has been used as an emetic, anthelminthic, and cathartic agent in traditional medicine. We used gas chromatography-mass spectrometry (GC-MS) to characterize the composition of ethyl acetate (EAC) and dichloromethane (DCMC) fractions from the whole Chrozophora tinctoria plant. EAC and DCMC fractions were evaluated for acetylcholinesterase (AChE) inhibitory activity and acute toxicity. Their effects on intestinal propulsive movement and spasmogenic activity of the gastrointestinal tract (GIT) muscle were also assessed. The compounds detected in both fractions were mostly fatty acids, with about seven compounds in EAC and 10 in DCMC. These included pharmacologically active compounds such as imipramine, used to treat depression, or hexadecanoic acid methyl ester, an antioxidant. Both EAC and DCMC fractions inhibited acetylcholinesterase (AChE) activity with IC50 values of 10 µg and 130 µg, respectively. Both the fractions were found to be toxic in a...

Research paper thumbnail of MOESM1 of Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Additional file 1: Table S1. The calculated electronic transition bands of the malononitrile comp... more Additional file 1: Table S1. The calculated electronic transition bands of the malononitrile compound. Table S2. Comparison of the predicted and experimental frequency modes of the malononitrile analogue. Figure S1. Comparison of the predicted (upper) and experimental (lower) absorbance spectra of the thiazole based malononitrile analogue. Figure S2. The experimental (lower one) and calculated (upper one) IR spectra of the studied compound.

Research paper thumbnail of New furocarbazole alkaloids from <i>Lonicera quinquelocularis</i>

<div><p>Two new furocarbazole alkaloids, 3-formyl-6,7-dimethoxy-furo[1,2]carbazole (&... more <div><p>Two new furocarbazole alkaloids, 3-formyl-6,7-dimethoxy-furo[1,2]carbazole (<b>1</b>) and methyl-6,7-dimethoxy-furo[1,2]carbazole-3-carboxylate (<b>2</b>), along with two known carbazole alkaloids, 3-formyl-2-hydroxy-7-methoxycarbazole (<b>3</b>) and methyl 2,7-dimethoxycarbazole-3-carboxylate (<b>4</b>) were isolated from the ethyl acetate soluble fraction of <i>Lonicera quinquelocularis</i>. Their structures were established on the basis of spectroscopic analysis.</p></div

Research paper thumbnail of Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

The molecular structure of the 2-(4-oxo-3-phenylthiazolidin-2-ylidene) malononitrile (3) is calcu... more The molecular structure of the 2-(4-oxo-3-phenylthiazolidin-2-ylidene) malononitrile (3) is calculated using DFT B3LYP/6-311G(d, p) method. The calculated geometric parameters are in good agreement with the experimental data. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. The BD(2)C17–C19 → BD*(2)C14–C15, LP(2)O2 → BD*(1)N5–C9 and LP(1)N5 → BD*(2)C10–C11 ICT interactions causing stabilization of the system by 23.30, 30.63 and 52.48 kcal/mol, respectively. The two intense electronic transition bands observed experimentally at 249 nm and 296 nm are predicted using the TD-DFT calculations at 237.9 nm (f = 0.1618) and 276.4 nm (f = 0.3408), respectively. These electronic transitions are due to H-3 → L (94%) and H → L (95%) excitations, respectively.

Research paper thumbnail of MOESM1 of Molecular docking and simulation of Zika virus NS3 helicase

Additional file 1: Figure S1. The nine different 1,4-benzothiazine derivatives from D-1 to D-9 us... more Additional file 1: Figure S1. The nine different 1,4-benzothiazine derivatives from D-1 to D-9 used in molecular docking against ZIKV NS3 helicase. Figure S2. The molecular docking interaction of 1,4-benzothiazine derivatives 1-9 in 2D and 3D. Table S1. Docking score and binding energy of 1,4-benzothiazine derivatives.

Research paper thumbnail of Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition

Molecules, 2021

The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of v... more The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of vaccines for this disease, new strains are causing rapid ailment and are a continuous threat to vaccine efficacy. Here, molecular docking and simulations identify strong inhibitors of the allosteric site of the SARS-CoV-2 virus RNA dependent RNA polymerase (RdRp). More than one hundred different flavonoids were docked with the SARS-CoV-2 RdRp allosteric site through computational screening. The three top hits were Naringoside, Myricetin and Aureusidin 4,6-diglucoside. Simulation analyses confirmed that they are in constant contact during the simulation time course and have strong association with the enzyme’s allosteric site. Absorption, distribution, metabolism, excretion and toxicity (ADMET) data provided medicinal information of these top three hits. They had good human intestinal absorption (HIA) concentrations and were non-toxic. Due to high mutation rates in the active sites of the ...

Research paper thumbnail of Carbonic Anhydrase and Urease Inhibitory Effects of Sonchus Asper

In present research, an attempt was made to explore the pharmacological potential of Sonchus aspe... more In present research, an attempt was made to explore the pharmacological potential of Sonchus asper. The crude extract of Sonchus asper and its resultant fractions were tested for the carbonic annhydrase and urease inhibitory actions. The chloroform fraction of Sonchus asper exhibited maximum carbonic anhydrase II inhibition of 58.0%, followed by the plant crude extract, n-hexane fraction and aqueous fraction with 42.6, 30.2 and 21.3% inhibition respectively. In urease inhibitory bioassays, n-hexane fraction possesses highest urease inhibition capacity of 24.1%, followed by chloroform fraction (19.1%), crude extract (5.4%) and aqueous fraction (3.4%). These results indicate that Sonchus asper exhibits carbonic anhydrase and urease inhibitory activities. The higher carbonic anhydrase and urease inhibitory profile observed respectively for chloroform and n-hexane fractions of Sonchus asper propose concentration of respective active compounds, which warrants further detail studies for t...

Research paper thumbnail of Goats Rearing Under Islamic Teachings and its Profitable Impact on Agricultural Economics

Asian journal of agriculture and rural development, 2012

This article is written on goat rearing animal based agricultural economy, Goats rearing has been... more This article is written on goat rearing animal based agricultural economy, Goats rearing has been given preferences and admitted as source of to end poverty and assorted blessing as mentioned in Hadith. Because blessing Barakat means increase. Therefore goat has got such characteristic to give enhance breeding. For example, goat has the potential to give birth one to three offspring twice a year. It has been examined that goat breeds one to three offsprings twice a year; in this way a goat breeds at average of four offsprings per year. Goat meat has low quantity of fats and considered as quality meat, and the milk of goat is considered as best and the substitute of mothers milk for the infants, On this account, it is suggested that philanthropists, government and non-governmental organizations should focus on goat farming and should provide the goat to the low income rural population so that their income may be increased. Capitalists (rich persons) can start goat farming not only to...

Research paper thumbnail of Removal of heavy metal ions from aqueous solution using Populus nigra sawdust-based activated carbon

In this study, an activated carbon (AC) was prepared from Populus nigra sawdust and was used to r... more In this study, an activated carbon (AC) was prepared from Populus nigra sawdust and was used to remove Cd(II), Cr(VI) and Pb(II) ions from aqueous media. Instrumental techniques such as Fourier transform infrared spectroscopy, scanning electron microscopy, thermal gravimetric analysis, X-ray diffraction, energy dispersive X-ray and surface area analysis were used to characterize the prepared adsorbent. Batch adsorption experiments were conducted to enumerate the adsorption parameters and get optimum conditions for the effective adsorption of the selected heavy metals. The equilibrium data were evaluated through Freundlich, Langmuir, Temkin, Jovanovic and Harkins-Jura isotherm models. The Langmuir model best fitted the equilibrium data with high values of R 2. Pseudo-first order, pseudo-second order, power function, intraparticle diffusion, and Natarajan-Khalaf models were used to evaluate the experimental kinetics data. Pseudo-second order model amongst them was found to be the best to fit the data well with high regression constant values of 0.9923, 0.9932 and 0.99112, respectively for Cr(VI), Cd(II) and Pb(II) sorption on AC. The thermodynamic parameters such as ΔH°, ΔS° and ΔG° were estimated for the sorption of selected heavy metals on AC, using Van′t Hoff equation. From the estimated values of the mentioned parameters, it was inferred that the sorption of these metals on AC is favourable, spontaneous and exothermic in nature.

Research paper thumbnail of Characterization and Deployment of Surface-Engineered Cobalt Ferrite Nanospheres as Photocatalyst for Highly Efficient Remediation of Alizarin Red S Dye from Aqueous Solution

Journal of Inorganic and Organometallic Polymers and Materials, 2020

This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

Research paper thumbnail of Antiviral activities of flavonoids

Biomedicine & Pharmacotherapy, 2021

Flavonoids are natural phytochemicals known for their antiviral activity. The flavonoids acts at ... more Flavonoids are natural phytochemicals known for their antiviral activity. The flavonoids acts at different stages of viral infection, such as viral entrance, replication and translation of proteins. Viruses cause various diseases such as SARS, Hepatitis, AIDS, Flu, Herpes, etc. These, and many more viral diseases, are prevalent in the world, and some (i.e. SARS-CoV-2) are causing global chaos. Despite much struggle, effective treatments for these viral diseases are not available. The flavonoid class of phytochemicals has a vast number of medicinally active compounds, many of which are studied for their potential antiviral activity against different DNA and RNA viruses. Here, we reviewed many flavonoids that showed antiviral activities in different testing environments such as in vitro, in vivo (mice model) and in silico. Some flavonoids had stronger inhibitory activities, showed no toxicity & the cell proliferation at the tested doses are not affected. Some of the flavonoids used in the in vivo studies also protected the tested mice prophylactically from lethal doses of virus, and effectively prevented viral infection. The glycosides of some of the flavonoids increased the solubility of some flavonoids, and therefore showed increased antiviral activity as compared to the non-glycoside form of that flavonoid. These phytochemicals are active against different disease-causing viruses, and inhibited the viruses by targeting the viral infections at multiple stages. Some of the flavonoids showed more potent antiviral activity than the market available drugs used to treat viral infections.

Research paper thumbnail of Eu 3+ , Sm 3+ Deep‐Red Phosphors as Novel Materials for White Light‐Emitting Diodes and Simultaneous Performance Enhancement of Organic–Inorganic Perovskite Solar Cells

Small, 2020

The luminous efficiency of inorganic white light-emitting diodes, to be used by the next generati... more The luminous efficiency of inorganic white light-emitting diodes, to be used by the next generation as light initiators, is continuously progressing and is an emerging interest for researchers. However, low color-rendering index (Ra), high correlated color temperature (CCT), and poor stability limit its wider application. Herein, it is reported that Sm3+ - and Eu3+ -doped calcium scandate (CaSc2 O4 (CSO)) are an emerging deep-red-emitting material with promising light absorption, enhanced emission properties, and excellent thermal stability that make it a promising candidate with potential applications in emission display, solid-state white lighting, and the device performance of perovskite solar cells (PSCs). The average crystal structures of Sm3+ -doped CSO are studied by synchrotron X-ray data that correspond to an extremely rigid host structure. Samarium ion is incorporated as a sensitizer that enhances the emission intensity up to 30%, with a high color purity of 88.9% with a 6% increment. The impacts of hosting the sensitizer are studied by quantifying the lifetime curves. The CaSc2 O4 :0.15Eu3+ ,0.03Sm3+ phosphor offers significant resistance to thermal quenching. The incorporation of lanthanide ion-doped phosphors CSOE into PSCs is investigated along with their potential applications. The CSOE-coated PSCs devices exhibit a high current density and a high power conversion efficiency (15.96%) when compared to the uncoated control devices.

Research paper thumbnail of Chitosan-based green sorbent material for cations removal from an aqueous environment

Journal of Environmental Chemical Engineering, 2020

Abstract Herein, we report the development and characterization of a green sorbent material. For ... more Abstract Herein, we report the development and characterization of a green sorbent material. For the said purpose, the chitosan’s capacity of cation sorption was enhanced by incorporating thiocarabamate group, which ultimately increases active sites for attracting the cationic species. The process was carried out by utilizing acrylomorpholine, carbon disulfide and chitosan in a single stage process. The product (CH-ATC) acquired was well characterized with 13C NMR (solid-form), FTIR spectroscopy, elemental investigation, thermogravimetic analysis and scanning electron microscopy. The novel product’s ability of sorption was evaluated by applying it to lead and copper solution. The modified chitosan (CH-ATC) exhibited greater sorption capacity of lead (1.58 mmol g−1) over raw chitosan when applied to aqueous solution based on Langmuir sorption isotherm. The new material also showed reasonable sorption capacity for copper (1.25 mmol g−1). The experimentally obtained results associated well to Langmuir model than Temkin and Freundlich isotherms using linear regression method. Different linearization of Langmuir model showed different error functions and isothermal parameters. The nonlinear regression analysis showed lower values of error functions as compared to linear regression analysis. The chitosan with thiocarbamate chain is outstanding material for selected cations decontamination form aqueous solution.

Research paper thumbnail of Chitosan-Based Bio-Composite Modified with Thiocarbamate Moiety for Decontamination of Cations from the Aqueous Media

Molecules, 2020

Herein, we report the development of chitosan (CH)-based bio-composite modified with acrylonitril... more Herein, we report the development of chitosan (CH)-based bio-composite modified with acrylonitrile (AN) in the presence of carbon disulfide. The current work aimed to increase the Lewis basic centers on the polymeric backbone using single-step three-components (chitosan, carbon disulfide, and acrylonitrile) reaction. For a said purpose, the thiocarbamate moiety was attached to the pendant functional amine (NH2) of chitosan. Both the pristine CH and modified CH-AN bio-composites were first characterized using numerous analytical and imaging techniques, including 13C-NMR (solid-form), Fourier-transform infrared spectroscopy (FTIR), elemental investigation, thermogravimetric analysis, and scanning electron microscopy (SEM). Finally, the modified bio-composite (CH-AN) was deployed for the decontamination of cations from the aqueous media. The sorption ability of the CH-AN bio-composite was evaluated by applying it to lead and copper-containing aqueous solution. The chitosan-based CH-AN ...

Research paper thumbnail of Engineering Functionalized Chitosan-Based Sorbent Material: Characterization and Sorption of Toxic Elements

Applied Sciences, 2019

The present study reports the engineering of functionalized chitosan (CH)-based biosorbent materi... more The present study reports the engineering of functionalized chitosan (CH)-based biosorbent material. Herein, a two-step reaction was performed to chemically modify the CH using 1,4-bis(3-aminopropyl) piperazine to incorporate nitrogen basic centers for cations sorption from the aqueous environment. The resultant functionalized chitosan-based sorbent material was designated as CH-ANP and characterized using various analytical techniques, including elemental analysis, Fourier-transform infrared spectroscopy (FTIR), 13C NMR (in solid-state), X-ray diffraction, and thermal analysis. Then, the newly engineered CH-ANP was employed for the removal of copper, lead, and cadmium in the aqueous medium. Langmuir sorption isotherm analysis revealed that the highest sorption abilities achieved were 2.82, 1.96, and 1.60 mmol g−1 for copper, cadmium, and lead, respectively. Linear and nonlinear regression methods were deployed on the sorption data to study the behavior of the Langmuir, the Freundli...

Research paper thumbnail of Fistuloates A–C: New antioxidative aromatic compounds isolated from Cassia fistula

Journal of Chemical Research, 2019

Three new aromatic compounds named fistuloates: A (3-butyl-6-ethylnonyl-3-(1-phenylethyl) benzoat... more Three new aromatic compounds named fistuloates: A (3-butyl-6-ethylnonyl-3-(1-phenylethyl) benzoate), B (3-(6- tert-butyl-1-ethoxy-5-ethyl-4-methylnonyl)-5-ethylbenzoic acid isobutyl ester) and C (4,5-diethoxy-2-propylbenzoic acid 7-(6-pentyltetrahydropyran-2-yl)-heptyl ester) were isolated from the ethyl acetate soluble fraction of Cassia fistula Linn. The structural formulae of the isolated compounds A–C were established through interpretation of their spectral data. Compounds A–C exhibited significant antioxidant properties in 2,2-diphenyl-1-picrylhydrazyl, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) and superoxide anion radical scavenging assays that signifies that C. fistula carries potential anti-oxidant constituents and may assist to cure diseases associated with oxidative stress and others.

Research paper thumbnail of Nonenzymatic amperometric dopamine sensor based on a carbon ceramic electrode of type SiO2/C modified with Co3O4 nanoparticles

Microchimica Acta, 2019

An amperometric nonenzymatic dopamine sensor has been developed. Cobalt oxide (Co 3 O 4) nanopart... more An amperometric nonenzymatic dopamine sensor has been developed. Cobalt oxide (Co 3 O 4) nanoparticles were uniformly dispersed inside mesoporous SiO 2 /C. A sol-gel process was used for the preparation of this mesoporous composite material (SiO 2 /C). This mesoporous composite has a pore size of around 13-14 nm, a large surface area (S BET 421 m 2 •g −1) and large pore volume (0.98 cm 3 •g −1) as determined by the BET technique. The material compactness was confirmed by SEM images which showing that there is no phase segregation at the magnification applied. The chemical homogeneity of the materials was confirmed by EDX mapping. The SiO 2 /C/Co 3 O 4 nanomaterial was pressed in desk format to fabricate a working electrode for nonenzymatic amperometric sensing of dopamine at a pH value of 7.0 and at a typical working potential of 0.25 V vs SCE. The detection limit, linear response range and sensitivity are 0.018 μmol L −1 , 10-240 μmol L −1 , and 80 μA•μmol L −1 cm −2 , respectively. The response timé of the electrode is less than 1 s in the presence of 60 μmol L −1 of dopamine. The sensor showed chemically stability, high sensitivity and is not interfered by other electroactive molecules present in blood. The repeatability of this sensor was evaluated as 1.9% (RSD; for n = 10 at a 40 μmol L −1 dopamine level.

Research paper thumbnail of Production, optimization, and purification of alkaline thermotolerant protease from newly isolated Phalaris minor seeds

International Journal of Biological Macromolecules

Research paper thumbnail of Morita Baylis Hillman Adduct Serves as Ligand in the Synthesis of Transition Metal Complexes Exhibiting Antibacterial Activity

Pharmaceutical Chemistry Journal

Research paper thumbnail of Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches

Molecules

Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the ... more Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the health of millions of people globally and has affected almost every sphere of life. Many efforts are being made to combat the COVID-19 pandemic’s emerging and recurrent waves caused by its evolving and more infectious variants. As a result, novel and unexpected targets for SARS-CoV-2 have been considered for drug discovery. 2′-O-Methyltransferase (nsp10/nsp16) is a significant and appealing target in the SARS-CoV-2 life cycle because it protects viral RNA from the host degradative enzymes via a cap formation process. In this work, we propose prospective allosteric inhibitors that target the allosteric site, SARS-CoV-2 MTase. Four drug libraries containing ~119,483 compounds were screened against the allosteric site of SARS-CoV-2 MTase identified in our research. The identified best compounds exhibited robust molecular interactions and alloscore-score rankings with the allosteric site of ...

Research paper thumbnail of Prokinetic and Laxative Effects of Chrozophora tinctoria Whole Plant Extract

Molecules

Chrozophora tinctoria (Euphorbiaceae) has been used as an emetic, anthelminthic, and cathartic ag... more Chrozophora tinctoria (Euphorbiaceae) has been used as an emetic, anthelminthic, and cathartic agent in traditional medicine. We used gas chromatography-mass spectrometry (GC-MS) to characterize the composition of ethyl acetate (EAC) and dichloromethane (DCMC) fractions from the whole Chrozophora tinctoria plant. EAC and DCMC fractions were evaluated for acetylcholinesterase (AChE) inhibitory activity and acute toxicity. Their effects on intestinal propulsive movement and spasmogenic activity of the gastrointestinal tract (GIT) muscle were also assessed. The compounds detected in both fractions were mostly fatty acids, with about seven compounds in EAC and 10 in DCMC. These included pharmacologically active compounds such as imipramine, used to treat depression, or hexadecanoic acid methyl ester, an antioxidant. Both EAC and DCMC fractions inhibited acetylcholinesterase (AChE) activity with IC50 values of 10 µg and 130 µg, respectively. Both the fractions were found to be toxic in a...

Research paper thumbnail of MOESM1 of Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Additional file 1: Table S1. The calculated electronic transition bands of the malononitrile comp... more Additional file 1: Table S1. The calculated electronic transition bands of the malononitrile compound. Table S2. Comparison of the predicted and experimental frequency modes of the malononitrile analogue. Figure S1. Comparison of the predicted (upper) and experimental (lower) absorbance spectra of the thiazole based malononitrile analogue. Figure S2. The experimental (lower one) and calculated (upper one) IR spectra of the studied compound.

Research paper thumbnail of New furocarbazole alkaloids from <i>Lonicera quinquelocularis</i>

<div><p>Two new furocarbazole alkaloids, 3-formyl-6,7-dimethoxy-furo[1,2]carbazole (&... more <div><p>Two new furocarbazole alkaloids, 3-formyl-6,7-dimethoxy-furo[1,2]carbazole (<b>1</b>) and methyl-6,7-dimethoxy-furo[1,2]carbazole-3-carboxylate (<b>2</b>), along with two known carbazole alkaloids, 3-formyl-2-hydroxy-7-methoxycarbazole (<b>3</b>) and methyl 2,7-dimethoxycarbazole-3-carboxylate (<b>4</b>) were isolated from the ethyl acetate soluble fraction of <i>Lonicera quinquelocularis</i>. Their structures were established on the basis of spectroscopic analysis.</p></div

Research paper thumbnail of Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

The molecular structure of the 2-(4-oxo-3-phenylthiazolidin-2-ylidene) malononitrile (3) is calcu... more The molecular structure of the 2-(4-oxo-3-phenylthiazolidin-2-ylidene) malononitrile (3) is calculated using DFT B3LYP/6-311G(d, p) method. The calculated geometric parameters are in good agreement with the experimental data. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. The BD(2)C17–C19 → BD*(2)C14–C15, LP(2)O2 → BD*(1)N5–C9 and LP(1)N5 → BD*(2)C10–C11 ICT interactions causing stabilization of the system by 23.30, 30.63 and 52.48 kcal/mol, respectively. The two intense electronic transition bands observed experimentally at 249 nm and 296 nm are predicted using the TD-DFT calculations at 237.9 nm (f = 0.1618) and 276.4 nm (f = 0.3408), respectively. These electronic transitions are due to H-3 → L (94%) and H → L (95%) excitations, respectively.

Research paper thumbnail of MOESM1 of Molecular docking and simulation of Zika virus NS3 helicase

Additional file 1: Figure S1. The nine different 1,4-benzothiazine derivatives from D-1 to D-9 us... more Additional file 1: Figure S1. The nine different 1,4-benzothiazine derivatives from D-1 to D-9 used in molecular docking against ZIKV NS3 helicase. Figure S2. The molecular docking interaction of 1,4-benzothiazine derivatives 1-9 in 2D and 3D. Table S1. Docking score and binding energy of 1,4-benzothiazine derivatives.

Research paper thumbnail of Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition

Molecules, 2021

The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of v... more The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of vaccines for this disease, new strains are causing rapid ailment and are a continuous threat to vaccine efficacy. Here, molecular docking and simulations identify strong inhibitors of the allosteric site of the SARS-CoV-2 virus RNA dependent RNA polymerase (RdRp). More than one hundred different flavonoids were docked with the SARS-CoV-2 RdRp allosteric site through computational screening. The three top hits were Naringoside, Myricetin and Aureusidin 4,6-diglucoside. Simulation analyses confirmed that they are in constant contact during the simulation time course and have strong association with the enzyme’s allosteric site. Absorption, distribution, metabolism, excretion and toxicity (ADMET) data provided medicinal information of these top three hits. They had good human intestinal absorption (HIA) concentrations and were non-toxic. Due to high mutation rates in the active sites of the ...

Research paper thumbnail of Carbonic Anhydrase and Urease Inhibitory Effects of Sonchus Asper

In present research, an attempt was made to explore the pharmacological potential of Sonchus aspe... more In present research, an attempt was made to explore the pharmacological potential of Sonchus asper. The crude extract of Sonchus asper and its resultant fractions were tested for the carbonic annhydrase and urease inhibitory actions. The chloroform fraction of Sonchus asper exhibited maximum carbonic anhydrase II inhibition of 58.0%, followed by the plant crude extract, n-hexane fraction and aqueous fraction with 42.6, 30.2 and 21.3% inhibition respectively. In urease inhibitory bioassays, n-hexane fraction possesses highest urease inhibition capacity of 24.1%, followed by chloroform fraction (19.1%), crude extract (5.4%) and aqueous fraction (3.4%). These results indicate that Sonchus asper exhibits carbonic anhydrase and urease inhibitory activities. The higher carbonic anhydrase and urease inhibitory profile observed respectively for chloroform and n-hexane fractions of Sonchus asper propose concentration of respective active compounds, which warrants further detail studies for t...

Research paper thumbnail of Goats Rearing Under Islamic Teachings and its Profitable Impact on Agricultural Economics

Asian journal of agriculture and rural development, 2012

This article is written on goat rearing animal based agricultural economy, Goats rearing has been... more This article is written on goat rearing animal based agricultural economy, Goats rearing has been given preferences and admitted as source of to end poverty and assorted blessing as mentioned in Hadith. Because blessing Barakat means increase. Therefore goat has got such characteristic to give enhance breeding. For example, goat has the potential to give birth one to three offspring twice a year. It has been examined that goat breeds one to three offsprings twice a year; in this way a goat breeds at average of four offsprings per year. Goat meat has low quantity of fats and considered as quality meat, and the milk of goat is considered as best and the substitute of mothers milk for the infants, On this account, it is suggested that philanthropists, government and non-governmental organizations should focus on goat farming and should provide the goat to the low income rural population so that their income may be increased. Capitalists (rich persons) can start goat farming not only to...

Research paper thumbnail of Removal of heavy metal ions from aqueous solution using Populus nigra sawdust-based activated carbon

In this study, an activated carbon (AC) was prepared from Populus nigra sawdust and was used to r... more In this study, an activated carbon (AC) was prepared from Populus nigra sawdust and was used to remove Cd(II), Cr(VI) and Pb(II) ions from aqueous media. Instrumental techniques such as Fourier transform infrared spectroscopy, scanning electron microscopy, thermal gravimetric analysis, X-ray diffraction, energy dispersive X-ray and surface area analysis were used to characterize the prepared adsorbent. Batch adsorption experiments were conducted to enumerate the adsorption parameters and get optimum conditions for the effective adsorption of the selected heavy metals. The equilibrium data were evaluated through Freundlich, Langmuir, Temkin, Jovanovic and Harkins-Jura isotherm models. The Langmuir model best fitted the equilibrium data with high values of R 2. Pseudo-first order, pseudo-second order, power function, intraparticle diffusion, and Natarajan-Khalaf models were used to evaluate the experimental kinetics data. Pseudo-second order model amongst them was found to be the best to fit the data well with high regression constant values of 0.9923, 0.9932 and 0.99112, respectively for Cr(VI), Cd(II) and Pb(II) sorption on AC. The thermodynamic parameters such as ΔH°, ΔS° and ΔG° were estimated for the sorption of selected heavy metals on AC, using Van′t Hoff equation. From the estimated values of the mentioned parameters, it was inferred that the sorption of these metals on AC is favourable, spontaneous and exothermic in nature.

Research paper thumbnail of Characterization and Deployment of Surface-Engineered Cobalt Ferrite Nanospheres as Photocatalyst for Highly Efficient Remediation of Alizarin Red S Dye from Aqueous Solution

Journal of Inorganic and Organometallic Polymers and Materials, 2020

This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

Research paper thumbnail of Antiviral activities of flavonoids

Biomedicine & Pharmacotherapy, 2021

Flavonoids are natural phytochemicals known for their antiviral activity. The flavonoids acts at ... more Flavonoids are natural phytochemicals known for their antiviral activity. The flavonoids acts at different stages of viral infection, such as viral entrance, replication and translation of proteins. Viruses cause various diseases such as SARS, Hepatitis, AIDS, Flu, Herpes, etc. These, and many more viral diseases, are prevalent in the world, and some (i.e. SARS-CoV-2) are causing global chaos. Despite much struggle, effective treatments for these viral diseases are not available. The flavonoid class of phytochemicals has a vast number of medicinally active compounds, many of which are studied for their potential antiviral activity against different DNA and RNA viruses. Here, we reviewed many flavonoids that showed antiviral activities in different testing environments such as in vitro, in vivo (mice model) and in silico. Some flavonoids had stronger inhibitory activities, showed no toxicity & the cell proliferation at the tested doses are not affected. Some of the flavonoids used in the in vivo studies also protected the tested mice prophylactically from lethal doses of virus, and effectively prevented viral infection. The glycosides of some of the flavonoids increased the solubility of some flavonoids, and therefore showed increased antiviral activity as compared to the non-glycoside form of that flavonoid. These phytochemicals are active against different disease-causing viruses, and inhibited the viruses by targeting the viral infections at multiple stages. Some of the flavonoids showed more potent antiviral activity than the market available drugs used to treat viral infections.

Research paper thumbnail of Eu 3+ , Sm 3+ Deep‐Red Phosphors as Novel Materials for White Light‐Emitting Diodes and Simultaneous Performance Enhancement of Organic–Inorganic Perovskite Solar Cells

Small, 2020

The luminous efficiency of inorganic white light-emitting diodes, to be used by the next generati... more The luminous efficiency of inorganic white light-emitting diodes, to be used by the next generation as light initiators, is continuously progressing and is an emerging interest for researchers. However, low color-rendering index (Ra), high correlated color temperature (CCT), and poor stability limit its wider application. Herein, it is reported that Sm3+ - and Eu3+ -doped calcium scandate (CaSc2 O4 (CSO)) are an emerging deep-red-emitting material with promising light absorption, enhanced emission properties, and excellent thermal stability that make it a promising candidate with potential applications in emission display, solid-state white lighting, and the device performance of perovskite solar cells (PSCs). The average crystal structures of Sm3+ -doped CSO are studied by synchrotron X-ray data that correspond to an extremely rigid host structure. Samarium ion is incorporated as a sensitizer that enhances the emission intensity up to 30%, with a high color purity of 88.9% with a 6% increment. The impacts of hosting the sensitizer are studied by quantifying the lifetime curves. The CaSc2 O4 :0.15Eu3+ ,0.03Sm3+ phosphor offers significant resistance to thermal quenching. The incorporation of lanthanide ion-doped phosphors CSOE into PSCs is investigated along with their potential applications. The CSOE-coated PSCs devices exhibit a high current density and a high power conversion efficiency (15.96%) when compared to the uncoated control devices.

Research paper thumbnail of Chitosan-based green sorbent material for cations removal from an aqueous environment

Journal of Environmental Chemical Engineering, 2020

Abstract Herein, we report the development and characterization of a green sorbent material. For ... more Abstract Herein, we report the development and characterization of a green sorbent material. For the said purpose, the chitosan’s capacity of cation sorption was enhanced by incorporating thiocarabamate group, which ultimately increases active sites for attracting the cationic species. The process was carried out by utilizing acrylomorpholine, carbon disulfide and chitosan in a single stage process. The product (CH-ATC) acquired was well characterized with 13C NMR (solid-form), FTIR spectroscopy, elemental investigation, thermogravimetic analysis and scanning electron microscopy. The novel product’s ability of sorption was evaluated by applying it to lead and copper solution. The modified chitosan (CH-ATC) exhibited greater sorption capacity of lead (1.58 mmol g−1) over raw chitosan when applied to aqueous solution based on Langmuir sorption isotherm. The new material also showed reasonable sorption capacity for copper (1.25 mmol g−1). The experimentally obtained results associated well to Langmuir model than Temkin and Freundlich isotherms using linear regression method. Different linearization of Langmuir model showed different error functions and isothermal parameters. The nonlinear regression analysis showed lower values of error functions as compared to linear regression analysis. The chitosan with thiocarbamate chain is outstanding material for selected cations decontamination form aqueous solution.

Research paper thumbnail of Chitosan-Based Bio-Composite Modified with Thiocarbamate Moiety for Decontamination of Cations from the Aqueous Media

Molecules, 2020

Herein, we report the development of chitosan (CH)-based bio-composite modified with acrylonitril... more Herein, we report the development of chitosan (CH)-based bio-composite modified with acrylonitrile (AN) in the presence of carbon disulfide. The current work aimed to increase the Lewis basic centers on the polymeric backbone using single-step three-components (chitosan, carbon disulfide, and acrylonitrile) reaction. For a said purpose, the thiocarbamate moiety was attached to the pendant functional amine (NH2) of chitosan. Both the pristine CH and modified CH-AN bio-composites were first characterized using numerous analytical and imaging techniques, including 13C-NMR (solid-form), Fourier-transform infrared spectroscopy (FTIR), elemental investigation, thermogravimetric analysis, and scanning electron microscopy (SEM). Finally, the modified bio-composite (CH-AN) was deployed for the decontamination of cations from the aqueous media. The sorption ability of the CH-AN bio-composite was evaluated by applying it to lead and copper-containing aqueous solution. The chitosan-based CH-AN ...

Research paper thumbnail of Engineering Functionalized Chitosan-Based Sorbent Material: Characterization and Sorption of Toxic Elements

Applied Sciences, 2019

The present study reports the engineering of functionalized chitosan (CH)-based biosorbent materi... more The present study reports the engineering of functionalized chitosan (CH)-based biosorbent material. Herein, a two-step reaction was performed to chemically modify the CH using 1,4-bis(3-aminopropyl) piperazine to incorporate nitrogen basic centers for cations sorption from the aqueous environment. The resultant functionalized chitosan-based sorbent material was designated as CH-ANP and characterized using various analytical techniques, including elemental analysis, Fourier-transform infrared spectroscopy (FTIR), 13C NMR (in solid-state), X-ray diffraction, and thermal analysis. Then, the newly engineered CH-ANP was employed for the removal of copper, lead, and cadmium in the aqueous medium. Langmuir sorption isotherm analysis revealed that the highest sorption abilities achieved were 2.82, 1.96, and 1.60 mmol g−1 for copper, cadmium, and lead, respectively. Linear and nonlinear regression methods were deployed on the sorption data to study the behavior of the Langmuir, the Freundli...

Research paper thumbnail of Fistuloates A–C: New antioxidative aromatic compounds isolated from Cassia fistula

Journal of Chemical Research, 2019

Three new aromatic compounds named fistuloates: A (3-butyl-6-ethylnonyl-3-(1-phenylethyl) benzoat... more Three new aromatic compounds named fistuloates: A (3-butyl-6-ethylnonyl-3-(1-phenylethyl) benzoate), B (3-(6- tert-butyl-1-ethoxy-5-ethyl-4-methylnonyl)-5-ethylbenzoic acid isobutyl ester) and C (4,5-diethoxy-2-propylbenzoic acid 7-(6-pentyltetrahydropyran-2-yl)-heptyl ester) were isolated from the ethyl acetate soluble fraction of Cassia fistula Linn. The structural formulae of the isolated compounds A–C were established through interpretation of their spectral data. Compounds A–C exhibited significant antioxidant properties in 2,2-diphenyl-1-picrylhydrazyl, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) and superoxide anion radical scavenging assays that signifies that C. fistula carries potential anti-oxidant constituents and may assist to cure diseases associated with oxidative stress and others.

Research paper thumbnail of Nonenzymatic amperometric dopamine sensor based on a carbon ceramic electrode of type SiO2/C modified with Co3O4 nanoparticles

Microchimica Acta, 2019

An amperometric nonenzymatic dopamine sensor has been developed. Cobalt oxide (Co 3 O 4) nanopart... more An amperometric nonenzymatic dopamine sensor has been developed. Cobalt oxide (Co 3 O 4) nanoparticles were uniformly dispersed inside mesoporous SiO 2 /C. A sol-gel process was used for the preparation of this mesoporous composite material (SiO 2 /C). This mesoporous composite has a pore size of around 13-14 nm, a large surface area (S BET 421 m 2 •g −1) and large pore volume (0.98 cm 3 •g −1) as determined by the BET technique. The material compactness was confirmed by SEM images which showing that there is no phase segregation at the magnification applied. The chemical homogeneity of the materials was confirmed by EDX mapping. The SiO 2 /C/Co 3 O 4 nanomaterial was pressed in desk format to fabricate a working electrode for nonenzymatic amperometric sensing of dopamine at a pH value of 7.0 and at a typical working potential of 0.25 V vs SCE. The detection limit, linear response range and sensitivity are 0.018 μmol L −1 , 10-240 μmol L −1 , and 80 μA•μmol L −1 cm −2 , respectively. The response timé of the electrode is less than 1 s in the presence of 60 μmol L −1 of dopamine. The sensor showed chemically stability, high sensitivity and is not interfered by other electroactive molecules present in blood. The repeatability of this sensor was evaluated as 1.9% (RSD; for n = 10 at a 40 μmol L −1 dopamine level.