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Structure-Based Site of Metabolism (SOM) Prediction of Ligand for CYP3A4 Enzyme: Comparison of Glide XP and Induced Fit Docking (IFD)

Molecules (Basel, Switzerland), 2020-04, Vol.25 (7), p.1622

2020

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Microwave-Assisted Facile Synthesis, Anticancer Evaluation and Docking Study of N-((5-(Substituted methylene amino)-1,3,4-thiadiazol-2-yl)methyl) Benzamide Derivatives

Molecules (Basel, Switzerland), 2017-06, Vol.22 (6), p.995

2017

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Targeting Allosteric Site of PCSK9 Enzyme for the Identification of Small Molecule Inhibitors: An In Silico Drug Repurposing Study

Biomedicines, 2024-01, Vol.12 (2), p.286

2024

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Exploring the therapeutic potential of SGLT2 inhibitors in cancer treatment: integrating in silico and in vitro investigations

Naunyn-Schmiedeberg's archives of pharmacology, 2024-08, Vol.397 (8), p.6107-6119

2024

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Design, Synthesis and Anti-breast Cancer Activity of Some Novel Substituted Isoxazoles as Anti-breast Cancer Agent

Anti-cancer agents in medicinal chemistry, 2018-01, Vol.18 (7), p.1009-1015

2018

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Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions

European journal of medicinal chemistry, 2023-01, Vol.245 (Pt 1), p.114889-114889, Article 114889

2023

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Synthesis, Biological Evaluation and Computational Study of New Quinoline Hybrids as Antitubercular Agent

Letters in drug design & discovery, 2018-01, Vol.15 (9), p.914-922

2018

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In silico approach towards polyphenols as targeting glucosamine-6-phosphate synthase for Candida albicans

Journal of biomolecular structure & dynamics, 2023-12, Vol.ahead-of-print (ahead-of-print), p.1-17

2023

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Quinazolin-4-one derivatives lacking toxicity-producing attributes as glucokinase activators: design, synthesis, molecular docking, and in-silico ADMET prediction

Future journal of pharmaceutical sciences, 2019-12, Vol.5 (1), p.1-14, Article 11

2019

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Synthesis, Biological Evaluation, Molecular Docking Study and Acute Oral Toxicity Study of Coupled Imidazole-Pyrimidine Derivatives

Letters in drug design & discovery, 2018-05, Vol.15 (5), p.475-487

2018

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Novel 2-(nitrooxy)ethyl 2-(4-(substituted phenyl)-2-((substituted phenyl)amino)thiazol-5-yl)acetate as Anti-inflammatory, Analgesic and Nitric Oxide Releasing Agents: Synthesis and Molecular Docking Studies

Anti-inflammatory & anti-allergy agents in medicinal chemistry, 2017-12, Vol.16 (3), p.153-167

2017

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A new efficient domino approach for the synthesis of coumarin-pyrazolines as antimicrobial agents targeting bacterial d -alanine- d -alanine ligase

New journal of chemistry, 2019, Vol.43 (23), p.9002-9011

2019

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DIPEAc promoted one-pot synthesis of dihydropyrido[2,3- d :6,5- d ′]dipyrimidinetetraone and pyrimido[4,5- d ]pyrimidine derivatives as potent tyrosinase inhibitors and anticancer agents: in vitro screening, molecular docking and ADMET predictions

New journal of chemistry, 2018, Vol.42 (23), p.18621-18632

2018

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New amide linked dimeric 1,2,3-triazoles bearing aryloxy scaffolds as a potent antiproliferative agents and EGFR tyrosine kinase phosphorylation inhibitors

Bioorganic & medicinal chemistry letters, 2019-10, Vol.29 (19), p.126618-126618, Article 126618

2019

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Explorations of novel pyridine-pyrimidine hybrid phosphonate derivatives as aurora kinase inhibitors

Bioorganic & medicinal chemistry letters, 2022-07, Vol.67, p.128747-128747, Article 128747

2022

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Ultrasound assisted synthesis of tetrazole based pyrazolines and isoxazolines as potent anticancer agents via inhibition of tubulin polymerization

Bioorganic & medicinal chemistry letters, 2020-11, Vol.30 (22), p.127592-127592, Article 127592

2020

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Molecular dynamic simulations based discovery and development of thiazolidin-4-one derivatives as EGFR inhibitors targeting resistance in non-small cell lung cancer (NSCLC)

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (10), p.4696-4710

2023

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Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile Derivatives as Anticancer Agents

Molecules (Basel, Switzerland), 2016-08, Vol.21 (8), p.894-894

2016

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Design, synthesis, and biological evaluation of novel 2,3-Di-O-Aryl/Alkyl sulfonate derivatives of l-ascorbic acid: Efficient access to novel anticancer agents via in vitro screening, tubulin polymerization inhibition, molecular docking study and ADME predictions

Bioorganic chemistry, 2024-06, Vol.147, p.107402-107402, Article 107402

2024

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Pharmaceutical analysis combined with in-silico therapeutic and toxicological profiling on zileuton and its impurities to assist in modern drug discovery

Journal of pharmaceutical and biomedical analysis, 2020-02, Vol.179, p.112982, Article 112982

2020

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Synthesis and evaluation of novel sulfonamide analogues of 6/7-aminoflavones as anticancer agents via topoisomerase II inhibition

Bioorganic & medicinal chemistry letters, 2020-07, Vol.30 (14), p.127246, Article 127246

2020

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In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches

Journal of biomolecular structure & dynamics, 2023-10, p.1-19

2023

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Molecular Docking Studies and Application of 6-(1-Arylmethanamino)-2-Phenyl-4H-Chromen-4-Ones as Potent Antibacterial Agents

Polycyclic aromatic compounds, 2023-11, Vol.43 (10), p.8653-8666

2023

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Identification of structural scaffold from interbioscreen (IBS) database to inhibit 3CLpro, PLpro, and RdRp of SARS-CoV-2 using molecular docking and dynamic simulation studies

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (22), p.13168-13179

2023

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N-Benzylation of 6-aminoflavone by reductive amination and efficient access to some novel anticancer agents via topoisomerase II inhibition

Molecular diversity, 2021-05, Vol.25 (2), p.937-948

2021

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Structure-Based Site of Metabolism (SOM) Prediction of Ligand for CYP3A4 Enzyme: Comparison of Glide XP and Induced Fit Docking (IFD)

Microwave-Assisted Facile Synthesis, Anticancer Evaluation and Docking Study of N-((5-(Substituted methylene amino)-1,3,4-thiadiazol-2-yl)methyl) Benzamide Derivatives

Targeting Allosteric Site of PCSK9 Enzyme for the Identification of Small Molecule Inhibitors: An In Silico Drug Repurposing Study

Exploring the therapeutic potential of SGLT2 inhibitors in cancer treatment: integrating in silico and in vitro investigations

Design, Synthesis and Anti-breast Cancer Activity of Some Novel Substituted Isoxazoles as Anti-breast Cancer Agent

Design, synthesis, and biological evaluation of novel quinoline derivatives as small molecule mutant EGFR inhibitors targeting resistance in NSCLC: In vitro screening and ADME predictions

Synthesis, Biological Evaluation and Computational Study of New Quinoline Hybrids as Antitubercular Agent

In silico approach towards polyphenols as targeting glucosamine-6-phosphate synthase for Candida albicans

Quinazolin-4-one derivatives lacking toxicity-producing attributes as glucokinase activators: design, synthesis, molecular docking, and in-silico ADMET prediction

Synthesis, Biological Evaluation, Molecular Docking Study and Acute Oral Toxicity Study of Coupled Imidazole-Pyrimidine Derivatives

Novel 2-(nitrooxy)ethyl 2-(4-(substituted phenyl)-2-((substituted phenyl)amino)thiazol-5-yl)acetate as Anti-inflammatory, Analgesic and Nitric Oxide Releasing Agents: Synthesis and Molecular Docking Studies

A new efficient domino approach for the synthesis of coumarin-pyrazolines as antimicrobial agents targeting bacterial d -alanine- d -alanine ligase

DIPEAc promoted one-pot synthesis of dihydropyrido[2,3- d :6,5- d ′]dipyrimidinetetraone and pyrimido[4,5- d ]pyrimidine derivatives as potent tyrosinase inhibitors and anticancer agents: in vitro screening, molecular docking and ADMET predictions

New amide linked dimeric 1,2,3-triazoles bearing aryloxy scaffolds as a potent antiproliferative agents and EGFR tyrosine kinase phosphorylation inhibitors

Explorations of novel pyridine-pyrimidine hybrid phosphonate derivatives as aurora kinase inhibitors

Ultrasound assisted synthesis of tetrazole based pyrazolines and isoxazolines as potent anticancer agents via inhibition of tubulin polymerization

Molecular dynamic simulations based discovery and development of thiazolidin-4-one derivatives as EGFR inhibitors targeting resistance in non-small cell lung cancer (NSCLC)

Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile Derivatives as Anticancer Agents

Design, synthesis, and biological evaluation of novel 2,3-Di-O-Aryl/Alkyl sulfonate derivatives of l-ascorbic acid: Efficient access to novel anticancer agents via in vitro screening, tubulin polymerization inhibition, molecular docking study and ADME predictions

Pharmaceutical analysis combined with in-silico therapeutic and toxicological profiling on zileuton and its impurities to assist in modern drug discovery

Synthesis and evaluation of novel sulfonamide analogues of 6/7-aminoflavones as anticancer agents via topoisomerase II inhibition

In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches

Molecular Docking Studies and Application of 6-(1-Arylmethanamino)-2-Phenyl-4H-Chromen-4-Ones as Potent Antibacterial Agents

Identification of structural scaffold from interbioscreen (IBS) database to inhibit 3CLpro, PLpro, and RdRp of SARS-CoV-2 using molecular docking and dynamic simulation studies

N-Benzylation of 6-aminoflavone by reductive amination and efficient access to some novel anticancer agents via topoisomerase II inhibition

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