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Use of Pharmacophore Modeling, 3D-atom-based QSAR, ADMET, Docking, and Molecular Dynamics Studies for the Development of Psoralen-based Derivatives as Antifungal Agents

Anti-Infective Agents, 2024-06, Vol.22 (3)

2024

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A Combination of Pharmacophore Generation, Ligand-based Virtual Screening, Atom-based 3D-QSAR, and Molecular Docking Studies on Febuxostat-based Amides Analogues as Anti-inflammatory Agents

Current drug discovery technologies, 2024-03, Vol.22 (1)

2024

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In Search of HIV Entry Inhibitors Using Molecular Docking, ADME, and Toxicity Studies of Some Thiazolidinone-Pyrazine Derivatives Against CXCR4 Co-receptor

Current HIV research, 2022-03, Vol.20 (2), p.152-162

2022

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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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2,4,6-Trimethoxy chalcone derivatives: an integrated study for redesigning novel chemical entities as anticancer agents through QSAR, molecular docking, ADMET prediction, and computational simulation

Journal of biomolecular structure & dynamics, 2024-02, p.1-24

2024

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In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives

Current computer-aided drug design, 2021-01, Vol.17 (1), p.134-143

2021

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Exploring Pyrimidine Pharmacophore as Thymidine Monophosphate Kinase Inhibitors for Antitubercular Activity: A Review

Current topics in medicinal chemistry, 2016-11, Vol.16 (28), p.3211-3223

2016

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QSAR, docking studies of 1,3-thiazinan-3-yl isonicotinamide derivatives for antitubercular activity

Computational biology and chemistry, 2017-06, Vol.68, p.211-218

2017

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Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives

Current computer-aided drug design, 2019-01, Vol.15 (5), p.433-444

2019

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Design, Synthesis and Pharmacological Screening of Novel Antihypertensive Agents Using Hybrid Approach

Bioorganic & medicinal chemistry, 2009, Vol.17 (1), p.390-400

2009

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QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors

Scientia pharmaceutica, 2014, Vol.82 (1), p.71-85

2014

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Green Chemistry and In silico Techniques for Synthesis of Novel Pyranopyrazole and Pyrazolo-pyrano-pyrimidine Derivatives as Promising Antifungal Agents

Recent Advances in Anti-Infective Drug Discovery, 2024, Vol.19 (3), p.216-231

2024

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Pharmacophore Optimization and Design of Competitive Inhibitors of Thymidine Monophosphate Kinase Through Molecular Modeling Studies

Chemical biology & drug design, 2011-11, Vol.78 (5), p.826-834

2011

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Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity

Current computer-aided drug design, 2019-01, Vol.15 (3), p.252-258

2019

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Design, synthesis, and evaluation of anti-inflammatory, analgesic, ulcerogenicity, and nitric oxide releasing studies of novel indomethacin analogs as non-ulcerogenic derivatives

Journal of enzyme inhibition and medicinal chemistry, 2010-08, Vol.25 (4), p.520-530

2010

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Design, docking study and ADME prediction of Isatin derivatives as anti-HIV agents

Medicinal chemistry research, 2011-04, Vol.20 (3), p.370-380

2011

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ADME, Synthesis and Antimycobacterial Activity of 1,2,4-Triazol-3-thiol Linked Phenylacetamide Derivatives

Current Indian Science, 2023-12, Vol.1

2023

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Novel 4-(morpholin-4-yl)-N′-(arylidene)benzohydrazides: Synthesis, antimycobacterial activity and QSAR investigations

European journal of medicinal chemistry, 2009-10, Vol.44 (10), p.3954-3960

2009

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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Chemical physics impact, 2024-12, Vol.9, p.100769, Article 100769

2024

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Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Indian journal of pharmaceutical education & research, 2023-07, Vol.57 (3), p.827-837

2023

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Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity

Indian journal of pharmaceutical education & research, 2021-04, Vol.55 (2), p.581-589

2021

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QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity

Indian journal of pharmaceutical education & research, 2023-01, Vol.57 (1), p.194-201

2023

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The Synergy of Combined Use of DMSO and Bronsted Acid (Ionic Liquid) as a Catalyst Part I: Efficient Niementowski Synthesis of Modified Quinazolinones

Green and sustainable chemistry, 2011, Vol.1 (1), p.12-18

2011

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Novel 1,3,4-(thiadiazol-2-ylamino) methyl-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-thiones: synthesis, docking and antimycobacterial testing

Advances in biological chemistry, 2011, Vol.1 (2), p.7-14

2011

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QSAR tool for optimization of nitrobenzamide pharmacophore for antitubercular activity

Bulletin of the Karaganda University. "Chemistry" series, 2022-01, Vol.105 (1), p.60-68

2022

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Use of Pharmacophore Modeling, 3D-atom-based QSAR, ADMET, Docking, and Molecular Dynamics Studies for the Development of Psoralen-based Derivatives as Antifungal Agents

A Combination of Pharmacophore Generation, Ligand-based Virtual Screening, Atom-based 3D-QSAR, and Molecular Docking Studies on Febuxostat-based Amides Analogues as Anti-inflammatory Agents

In Search of HIV Entry Inhibitors Using Molecular Docking, ADME, and Toxicity Studies of Some Thiazolidinone-Pyrazine Derivatives Against CXCR4 Co-receptor

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

2,4,6-Trimethoxy chalcone derivatives: an integrated study for redesigning novel chemical entities as anticancer agents through QSAR, molecular docking, ADMET prediction, and computational simulation

In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives

Exploring Pyrimidine Pharmacophore as Thymidine Monophosphate Kinase Inhibitors for Antitubercular Activity: A Review

QSAR, docking studies of 1,3-thiazinan-3-yl isonicotinamide derivatives for antitubercular activity

Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives

Design, Synthesis and Pharmacological Screening of Novel Antihypertensive Agents Using Hybrid Approach

QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors

Green Chemistry and In silico Techniques for Synthesis of Novel Pyranopyrazole and Pyrazolo-pyrano-pyrimidine Derivatives as Promising Antifungal Agents

Pharmacophore Optimization and Design of Competitive Inhibitors of Thymidine Monophosphate Kinase Through Molecular Modeling Studies

Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity

Design, synthesis, and evaluation of anti-inflammatory, analgesic, ulcerogenicity, and nitric oxide releasing studies of novel indomethacin analogs as non-ulcerogenic derivatives

Design, docking study and ADME prediction of Isatin derivatives as anti-HIV agents

ADME, Synthesis and Antimycobacterial Activity of 1,2,4-Triazol-3-thiol Linked Phenylacetamide Derivatives

Novel 4-(morpholin-4-yl)-N′-(arylidene)benzohydrazides: Synthesis, antimycobacterial activity and QSAR investigations

Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity

QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity

The Synergy of Combined Use of DMSO and Bronsted Acid (Ionic Liquid) as a Catalyst Part I: Efficient Niementowski Synthesis of Modified Quinazolinones

Novel 1,3,4-(thiadiazol-2-ylamino) methyl-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-thiones: synthesis, docking and antimycobacterial testing

QSAR tool for optimization of nitrobenzamide pharmacophore for antitubercular activity

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