Abhay Bhardwaj - Academia.edu (original) (raw)

Papers by Abhay Bhardwaj

Predictive Analytics of Psychological Disorders in Healthcare

The main objective of our rational drug design is to predict the best novel tripeptide leads for ... more The main objective of our rational drug design is to predict the best novel tripeptide leads for antitubercular effect from the designed set of templates with various descriptors such as Boman index, lipinski rules and molecular dynamics simulations. We built 63 candidate molecules from chemical templates and subjected to Boman index through online antimicrobial peptide database. The best resulting 13 templates derived from this database were passed them through empirical lipinski filters to assess drug like properties using various molecular descriptors namely molecular mass, partition coefficient, Hydrogen bond donors and Hydrogen bond acceptors respectively. Later, we conducted molecular dynamics on the 13 templates with 20 nano second simulations of total atoms at an average temperature 298.15K in 100 steps with applying constraints to all bonds in pure water. Finally, the conformational stability of the candidates were analyzed with measurement of total potential energy, total ...

The objective of denovo drug design is to predict the best shorter chain bio-friendly peptide lea... more The objective of denovo drug design is to predict the best shorter chain bio-friendly peptide leads for hepatopotective effect from the designed set of 250 templates (50 each di, tri, tetra, penta and hexapeptide). Lipinski rules, molinspiration and swiss dock strategy was adopted to identify the most potent hepatoprotective lead against different enzyme and receptor targets. Initially, 38 leads were selected from 250 templates through lipinski filters and upon subjected to molinspiration further, 19 leads were identified and 10 among them were selected as good targets for enzyme CYP3A4 and rest 9 were selected as good targets for receptor P 2 X 4. Among the docking results obtained with all the targets, we have found that the dipeptide Val-Tyr is the most potent lead against the receptor P 2 X 4 and the tripeptide Arg-Lys-Pro was found to be the most potent lead against the enzyme CYP3A4 with their corresponding full-fitness energy-888421.45 kJ/mol and-645241.87 kJ/mol respectively...

Satranidazole is a type of antiprotozoal drug which belongs to the nitroimidazole group. It is hi... more Satranidazole is a type of antiprotozoal drug which belongs to the nitroimidazole group. It is highly effective, well accepted and clinically useful against protozoa. It is two times more active than other nitroimidazoles against amoebiasis and giardiasis. It is more active against anaerobes than other nitrogen containing imidazoles. Although much research work has been carried out on satranidazole regarding pharmacological screening and formulation development but till now structural description of satranidazole is not summarized in single literature text. The present study discusses the melting point, UV-Visible, Proton Nuclear Magnetic Resonance (1H-NMR), Mass, Fourier Transform Infra-Red (FTIR) data of satranidazole. Additional 13C-NMR was used to provide the maximum analytical details of structure of satranidazole.

1, 1-Diphenyl-2-picryl-hydrazyl (DPPH) in-vitro assay was employed to determine the antioxidant p... more 1, 1-Diphenyl-2-picryl-hydrazyl (DPPH) in-vitro assay was employed to determine the antioxidant potency of test compounds I, II, III, IV and V [Phe-Arg-Asn (FRN); Thr-Arg-Asn (TRN); Glu-His-Arg(EHR); Glu-Trp-Lys (EWK); Thr-Phe-Arg (TFR)] using ascorbic acid as the standard drug. The percentage scavenging activity of different concentrations of the test drugs were determined and the IC50 value of the test compounds were subsequently compared with that of standard, ascorbic acid. Among the compounds tested, Compund IV (EWK) have shown maximum potency with an IC50 value of 14.5 g/ml; whereas compound I (FRN) and Compound II (TRN) gave an IC50 value of 16.00 g/ml and 16.1 g/ml correspondingly when compared with standard ascorbic acid (IC50 = 15.8 g/ml). Based on the above results, Glu-TrpLys could be considered for various formulations of antioxidant effect suitable for prevention of human disease.

An experiment was conducted at the central research farm, Department of Horticulture, Sam Higginb... more An experiment was conducted at the central research farm, Department of Horticulture, Sam Higginbottom University of Agriculture Technology and Science, Allahabad during (July-December 2017) to study the “Effect of foliar spray of urea and zinc on plant growth, yield and quality of guava (Psidium guajava L.) cv. Allahabad safeda under high density planting” Experiment was laid out in randomized block design with 16 treatments replicated thrice. The results revealed that maximum plant height (246.47 cm), number of branches (23.00), no of days for flowering (74.33 days), numbers of flower per plant (74.33), no of fruits per plant (42), on fruits set percentage (54.44%), fruits weight (155.61g), fruits yield per plant (6.57kg), acidity (0.55%), ascorbic acid (267.30mg/100g), total soluble solid (12.25 0Brix), and sugar (8.15%) were recorded in T12 (Urea 2% + zinc 0.6%) followed by T11 (Urea 2% + zinc 0.4%). The least values were recorded in the control.

Biomolecules, 2020

Steroids are a pivotal class of hormones with a key role in growth modulation and signal transduc... more Steroids are a pivotal class of hormones with a key role in growth modulation and signal transduction in multicellular organisms. Synthetic steroids are widely used to cure large array of viral, fungal, bacterial, and cancerous infections. Brassinosteroids (BRs) are a natural collection of phytosterols, which have structural similarity with animal steroids. BRs are dispersed universally throughout the plant kingdom. These plant steroids are well known to modulate a plethora of physiological responses in plants leading to improvement in quality as well as yield of food crops. Moreover, they have been found to play imperative role in stress-fortification against various stresses in plants. Over a decade, BRs have conquered worldwide interest due to their diverse biological activities in animal systems. Recent studies have indicated anticancerous, antiangiogenic, antiviral, antigenotoxic, antifungal, and antibacterial bioactivities of BRs in the animal test systems. BRs inhibit replica...

International Journal of Advanced Research, 2018

International Journal of Advanced Research, 2016

Predictive Analytics of Psychological Disorders in Healthcare

The main objective of our rational drug design is to predict the best novel tripeptide leads for ... more The main objective of our rational drug design is to predict the best novel tripeptide leads for antitubercular effect from the designed set of templates with various descriptors such as Boman index, lipinski rules and molecular dynamics simulations. We built 63 candidate molecules from chemical templates and subjected to Boman index through online antimicrobial peptide database. The best resulting 13 templates derived from this database were passed them through empirical lipinski filters to assess drug like properties using various molecular descriptors namely molecular mass, partition coefficient, Hydrogen bond donors and Hydrogen bond acceptors respectively. Later, we conducted molecular dynamics on the 13 templates with 20 nano second simulations of total atoms at an average temperature 298.15K in 100 steps with applying constraints to all bonds in pure water. Finally, the conformational stability of the candidates were analyzed with measurement of total potential energy, total ...

The objective of denovo drug design is to predict the best shorter chain bio-friendly peptide lea... more The objective of denovo drug design is to predict the best shorter chain bio-friendly peptide leads for hepatopotective effect from the designed set of 250 templates (50 each di, tri, tetra, penta and hexapeptide). Lipinski rules, molinspiration and swiss dock strategy was adopted to identify the most potent hepatoprotective lead against different enzyme and receptor targets. Initially, 38 leads were selected from 250 templates through lipinski filters and upon subjected to molinspiration further, 19 leads were identified and 10 among them were selected as good targets for enzyme CYP3A4 and rest 9 were selected as good targets for receptor P 2 X 4. Among the docking results obtained with all the targets, we have found that the dipeptide Val-Tyr is the most potent lead against the receptor P 2 X 4 and the tripeptide Arg-Lys-Pro was found to be the most potent lead against the enzyme CYP3A4 with their corresponding full-fitness energy-888421.45 kJ/mol and-645241.87 kJ/mol respectively...

Satranidazole is a type of antiprotozoal drug which belongs to the nitroimidazole group. It is hi... more Satranidazole is a type of antiprotozoal drug which belongs to the nitroimidazole group. It is highly effective, well accepted and clinically useful against protozoa. It is two times more active than other nitroimidazoles against amoebiasis and giardiasis. It is more active against anaerobes than other nitrogen containing imidazoles. Although much research work has been carried out on satranidazole regarding pharmacological screening and formulation development but till now structural description of satranidazole is not summarized in single literature text. The present study discusses the melting point, UV-Visible, Proton Nuclear Magnetic Resonance (1H-NMR), Mass, Fourier Transform Infra-Red (FTIR) data of satranidazole. Additional 13C-NMR was used to provide the maximum analytical details of structure of satranidazole.

1, 1-Diphenyl-2-picryl-hydrazyl (DPPH) in-vitro assay was employed to determine the antioxidant p... more 1, 1-Diphenyl-2-picryl-hydrazyl (DPPH) in-vitro assay was employed to determine the antioxidant potency of test compounds I, II, III, IV and V [Phe-Arg-Asn (FRN); Thr-Arg-Asn (TRN); Glu-His-Arg(EHR); Glu-Trp-Lys (EWK); Thr-Phe-Arg (TFR)] using ascorbic acid as the standard drug. The percentage scavenging activity of different concentrations of the test drugs were determined and the IC50 value of the test compounds were subsequently compared with that of standard, ascorbic acid. Among the compounds tested, Compund IV (EWK) have shown maximum potency with an IC50 value of 14.5 g/ml; whereas compound I (FRN) and Compound II (TRN) gave an IC50 value of 16.00 g/ml and 16.1 g/ml correspondingly when compared with standard ascorbic acid (IC50 = 15.8 g/ml). Based on the above results, Glu-TrpLys could be considered for various formulations of antioxidant effect suitable for prevention of human disease.

An experiment was conducted at the central research farm, Department of Horticulture, Sam Higginb... more An experiment was conducted at the central research farm, Department of Horticulture, Sam Higginbottom University of Agriculture Technology and Science, Allahabad during (July-December 2017) to study the “Effect of foliar spray of urea and zinc on plant growth, yield and quality of guava (Psidium guajava L.) cv. Allahabad safeda under high density planting” Experiment was laid out in randomized block design with 16 treatments replicated thrice. The results revealed that maximum plant height (246.47 cm), number of branches (23.00), no of days for flowering (74.33 days), numbers of flower per plant (74.33), no of fruits per plant (42), on fruits set percentage (54.44%), fruits weight (155.61g), fruits yield per plant (6.57kg), acidity (0.55%), ascorbic acid (267.30mg/100g), total soluble solid (12.25 0Brix), and sugar (8.15%) were recorded in T12 (Urea 2% + zinc 0.6%) followed by T11 (Urea 2% + zinc 0.4%). The least values were recorded in the control.

Biomolecules, 2020

Steroids are a pivotal class of hormones with a key role in growth modulation and signal transduc... more Steroids are a pivotal class of hormones with a key role in growth modulation and signal transduction in multicellular organisms. Synthetic steroids are widely used to cure large array of viral, fungal, bacterial, and cancerous infections. Brassinosteroids (BRs) are a natural collection of phytosterols, which have structural similarity with animal steroids. BRs are dispersed universally throughout the plant kingdom. These plant steroids are well known to modulate a plethora of physiological responses in plants leading to improvement in quality as well as yield of food crops. Moreover, they have been found to play imperative role in stress-fortification against various stresses in plants. Over a decade, BRs have conquered worldwide interest due to their diverse biological activities in animal systems. Recent studies have indicated anticancerous, antiangiogenic, antiviral, antigenotoxic, antifungal, and antibacterial bioactivities of BRs in the animal test systems. BRs inhibit replica...

International Journal of Advanced Research, 2018

International Journal of Advanced Research, 2016