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DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

Journal of molecular structure, 2020-11, Vol.1220, p.128715-128715, Article 128715

2020

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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Journal of cheminformatics, 2018-06, Vol.10 (1), p.29-11, Article 29

2018

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Bioefficacy, chromatographic profiling and drug-likeness analysis of flavonoids and terpenoids as potential inhibitors of H1N1 influenza viral proteins

International journal of biological macromolecules, 2024-11, Vol.281 (Pt 1), p.136125, Article 136125

2024

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Predictive ADMET study of rhodanine-3-acetic acid chalcone derivatives

Journal of the Indian Chemical Society, 2022-07, Vol.99 (7), p.100535, Article 100535

2022

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Synthesis, in vitro and in silico screening of novel ferrocenyl substituted cyclohexenone and indazole derivatives as effective antimycobacterial agents

Journal of molecular structure, 2024-09, Vol.1311, p.138472, Article 138472

2024

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Mechanistic Insights and Therapeutic Implications of Novel Pyrazoline Derivatives on Antioxidant and Enzymatic Inhibitory Activities

Journal of molecular structure, 2024-01, Vol.1296, p.136761, Article 136761

2024

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Molecular docking studies of natural and synthetic compounds against human secretory PLA2 in therapeutic intervention of inflammatory diseases and analysis of their pharmacokinetic properties

Indian journal of biochemistry & biophysics, 2022

2022

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Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

Journal of biomolecular structure & dynamics, 2021-05, Vol.39 (8), p.2980-2992

2021

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A pyrazinamide-benzenesulfonohydrazide hybrid N'-(phenylsulfonyl)pyrazine-2-carbohydrazonamide: Experimental and theoretical insights

Tetrahedron, 2024-08, Vol.162, p.134066, Article 134066

2024

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Molecular modeling in drug discovery

Informatics in medicine unlocked, 2022, Vol.29, p.100880, Article 100880

2022

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Croton's therapeutic promise: A review of its phytochemistry and critical computational ADME/Tox analysis

South African journal of botany, 2024-08, Vol.171, p.648-672

2024

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Ergostanes from the mushroom Trametes versicolor and their cancer cell inhibition: In vitro and in silico evaluation

Steroids, 2024-12, Vol.212, p.109511, Article 109511

2024

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Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)

Journal of molecular structure, 2025-02, Vol.1321, p.140150, Article 140150

2025

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Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics

Journal of molecular structure, 2025-02, Vol.1321, p.140139, Article 140139

2025

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In vitro antimicrobial, semisynthesis and in silico studies of 1, 2-naphthoquinone derivatives

Journal of molecular structure, 2025-02, Vol.1321, p.140238, Article 140238

2025

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Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent

Physical sciences reviews, 2023-12, Vol.8 (12), p.4839-4857

2023

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Multitargeted molecular docking and dynamics simulation studies of thiazolidinones synthesised from (R)-carvone against specific tumour protein markers: Synthesis, spectroscopic characterization and in-silico study

Journal of molecular structure, 2024-12, Vol.1318, p.139171, Article 139171

2024

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Investigation on Hirshfeld surface analysis, molecular geometry, DFT, MEP, and molecular docking analysis on benzotriazole oxalate against SARS-CoV-2 virus

Journal of molecular structure, 2024-11, Vol.1316, p.138961, Article 138961

2024

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Insight into role of triazole derived Schiff base bearing sulfonamide derivatives in targeting Alzheimer's disease: Synthesis, characterization, in vitro and in silico assessment

Journal of molecular structure, 2024-11, Vol.1315, p.138845, Article 138845

2024

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In silico pharmacokinetics (ADMET) properties of selective natural flavonoid compounds - A prospect for the development of novel antioxidant drug

AIP Conference Proceedings, 2023, Vol.2861 (1)

2023

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Olefin metathesis polymerization: Some recent developments in the precise polymerizations for synthesis of advanced materials (by ROMP, ADMET)

Tetrahedron, 2018-02, Vol.74 (6), p.619-643

2018

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Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

Journal of molecular structure, 2021-12, Vol.1246, p.131165-131165, Article 131165

2021

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Sulfaquinoxaline-Derived Schiff Bases: Synthesis, Characterization, Biological Profiling, and Computational Modeling

Journal of molecular structure, 2024-09, p.140231, Article 140231

2024

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Synthesis, Anticancer activity, Molecular Docking, ADMET analysis and Dynamic Simulations of a novel series of thiazole derivatives based on furan-2-carbaldehyde thiosemicarbazone

Journal of molecular structure, 2024-09, p.140004, Article 140004

2024

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Ordering self-assembly structures via NH⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

Journal of molecular structure, 2024-08, Vol.1310, Article 138285

2024

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DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Bioefficacy, chromatographic profiling and drug-likeness analysis of flavonoids and terpenoids as potential inhibitors of H1N1 influenza viral proteins

Predictive ADMET study of rhodanine-3-acetic acid chalcone derivatives

Synthesis, in vitro and in silico screening of novel ferrocenyl substituted cyclohexenone and indazole derivatives as effective antimycobacterial agents

Mechanistic Insights and Therapeutic Implications of Novel Pyrazoline Derivatives on Antioxidant and Enzymatic Inhibitory Activities

Molecular docking studies of natural and synthetic compounds against human secretory PLA2 in therapeutic intervention of inflammatory diseases and analysis of their pharmacokinetic properties

Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

A pyrazinamide-benzenesulfonohydrazide hybrid N'-(phenylsulfonyl)pyrazine-2-carbohydrazonamide: Experimental and theoretical insights

Molecular modeling in drug discovery

Croton's therapeutic promise: A review of its phytochemistry and critical computational ADME/Tox analysis

Ergostanes from the mushroom Trametes versicolor and their cancer cell inhibition: In vitro and in silico evaluation

Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)

Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics

In vitro antimicrobial, semisynthesis and in silico studies of 1, 2-naphthoquinone derivatives

Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent

Multitargeted molecular docking and dynamics simulation studies of thiazolidinones synthesised from (R)-carvone against specific tumour protein markers: Synthesis, spectroscopic characterization and in-silico study

Investigation on Hirshfeld surface analysis, molecular geometry, DFT, MEP, and molecular docking analysis on benzotriazole oxalate against SARS-CoV-2 virus

Insight into role of triazole derived Schiff base bearing sulfonamide derivatives in targeting Alzheimer's disease: Synthesis, characterization, in vitro and in silico assessment

In silico pharmacokinetics (ADMET) properties of selective natural flavonoid compounds - A prospect for the development of novel antioxidant drug

Olefin metathesis polymerization: Some recent developments in the precise polymerizations for synthesis of advanced materials (by ROMP, ADMET)

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

Sulfaquinoxaline-Derived Schiff Bases: Synthesis, Characterization, Biological Profiling, and Computational Modeling

Synthesis, Anticancer activity, Molecular Docking, ADMET analysis and Dynamic Simulations of a novel series of thiazole derivatives based on furan-2-carbaldehyde thiosemicarbazone

Ordering self-assembly structures via NH⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

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