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Exploration of 1,3,5-trisubstituted pyrazoline derivatives as human carbonic anhydrase inhibitors: Synthesis, biological evaluation and in silico studies

International journal of biological macromolecules, 2024-11, Vol.280 (Pt 3), p.135890, Article 135890

2024

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Multicomponent reaction for the synthesis of novel nicotinonitrile analogues bearing imidazole or triazole moieties: Synthesis, antioxidant activity, molecular docking, and ADMET studies

Journal of molecular structure, 2025-01, Vol.1320, p.139583, Article 139583

2025

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Physicochemical assessment and insilico studies on the interaction of 5-HT2c receptor with herbal medication bioactive compounds used in the treatment of premature ejaculation

Physical sciences reviews, 2024-03, Vol.9 (2), p.1083-1116

2024

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Rational design, synthesis, analysis and antifungal activity of novel myristic acid derivatives as N-myristoyltransferase inhibitors

Journal of molecular structure, 2024-05, Vol.1303, p.137568, Article 137568

2024

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Design, synthesis and computational study of benzimidazole derivatives as potential anti-SARS-CoV-2 agents

Journal of molecular structure, 2024-06, Vol.1306, p.137940, Article 137940

2024

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Benzothiazole derivatives as p53-MDM2 inhibitors: in-silico design, ADMET predictions, molecular docking, MM-GBSA Assay, MD simulations studies

Journal of biomolecular structure & dynamics, 2023-12, p.1-12

2023

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Efficient synthesis, molecular docking and ADMET studies of new 5-substituted tetrazole derivatives

Journal of molecular structure, 2023-04, Vol.1277, p.134867, Article 134867

2023

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Synthesis of Functionalized 2′,5‐Oxo‐spiro[furan‐2,3′‐indoline]‐3‐carboxylate Derivatives as Antiproliferative Agents: ADMET Studies, and Molecular Docking against P2Y12 Inhibitors

ChemistrySelect (Weinheim), 2023-03, Vol.8 (11), p.n/a

2023

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Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Inorganica Chimica Acta, 2022-01, Vol.529, p.120659, Article 120659

2022

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A combined experimental and DFT computations study of novel (E)-3-(benzofuran-2-yl)-2-(thiophen-2-yl)acrylonitrile(TACNBNF): Insight into the synthesis, single crystal XRD, NMR, vibrational spectral analysis, in vitro antioxidant and in silico molecular docking investigation with human peroxiredoxin 5 protein

Journal of molecular structure, 2020-02, Vol.1202, p.127241, Article 127241

2020

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Synthesis, molecular docking Studies, and evaluation of antibacterial and antioxidant activities of pyrazoline derivatives

Results in Chemistry, 2024-06, Vol.8, p.101570, Article 101570

2024

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Novel Functionalized Spiro [Indoline-3,5′-pyrroline]-2,2′dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential

International journal of molecular sciences, 2023-04, Vol.24 (8), p.7336

2023

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Synthesis and biological evaluation of pyridylpiperazine hybrid derivatives as urease inhibitors

Frontiers in chemistry, 2024-03, Vol.12, p.1371377-1371377

2024

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SYNTHESIS, BIOLOGICAL EVALUATION AND IN SILICO STUDIES OF PYRAZOLINE AND ITS METAL COMPLEXES AS ANTI-AMOEBIC AGENTS

Rasāyan journal of chemistry, 2019-10, Vol.12 (4), p.2082-2096

2019

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In vitro antiplasmodial, molecular docking and pharmacokinetics studies of specialized metabolites from Tetrapleura tetraptera (Fabaceae)

South African journal of botany, 2022-12, Vol.151, p.949-959

2022

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Synthesis and anti-tubercular evaluation of some novel (E)-5-(4-(benzylidene amino) phenyl)-1,3,4-oxadiazole-2-thiol derivatives

Journal of King Saud University. Science, 2023-08, Vol.35 (6), p.102737, Article 102737

2023

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Synthesis, characterization, biological and docking studies of ZrO(II), VO(II) and Zn(II) complexes of a halogenated tetra-dentate Schiff base

Arabian journal of chemistry, 2022-05, Vol.15 (5), p.103737, Article 103737

2022

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In silico analysis of Phyllanthus amarus phytochemicals as potent drugs against SARS-CoV-2 main protease

Current research in green and sustainable chemistry, 2021, Vol.4, p.100159-100159, Article 100159

2021

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Novel thiophene Chalcones-Coumarin as acetylcholinesterase inhibitors: Design, synthesis, biological evaluation, molecular docking, ADMET prediction and molecular dynamics simulation

Bioorganic chemistry, 2022-02, Vol.119, p.105572-105572, Article 105572

2022

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Computational investigation of four isoquinoline alkaloids against polycystic ovarian syndrome

Journal of biomolecular structure & dynamics, 2024-01, Vol.42 (2), p.734-746

2024

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Synthesis and Anticancer Evaluation of Lawsone bound triazoles

ChemistrySelect (Weinheim), 2024-02, Vol.9 (5), p.n/a

2024

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Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors

Molecular diversity, 2023-09

2023

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Design, synthesis, in silico molecular docking, and ADMET studies of quinoxaline‐isoxazole‐piperazine conjugates as EGFR‐targeting agents

Chemical biology & drug design, 2024-03, Vol.103 (3), p.e14499-n/a

2024

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Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein: The Xanthohumol Hypothesis

Molecules (Basel, Switzerland), 2022-07, Vol.27 (15), p.4825

2022

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Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

Acta chimica Slovenica, 2023-01, Vol.70 (3), p.333-344

2023

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Exploration of 1,3,5-trisubstituted pyrazoline derivatives as human carbonic anhydrase inhibitors: Synthesis, biological evaluation and in silico studies

Multicomponent reaction for the synthesis of novel nicotinonitrile analogues bearing imidazole or triazole moieties: Synthesis, antioxidant activity, molecular docking, and ADMET studies

Physicochemical assessment and insilico studies on the interaction of 5-HT2c receptor with herbal medication bioactive compounds used in the treatment of premature ejaculation

Rational design, synthesis, analysis and antifungal activity of novel myristic acid derivatives as N-myristoyltransferase inhibitors

Design, synthesis and computational study of benzimidazole derivatives as potential anti-SARS-CoV-2 agents

Benzothiazole derivatives as p53-MDM2 inhibitors: in-silico design, ADMET predictions, molecular docking, MM-GBSA Assay, MD simulations studies

Efficient synthesis, molecular docking and ADMET studies of new 5-substituted tetrazole derivatives

Synthesis of Functionalized 2′,5‐Oxo‐spiro[furan‐2,3′‐indoline]‐3‐carboxylate Derivatives as Antiproliferative Agents: ADMET Studies, and Molecular Docking against P2Y12 Inhibitors

Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Synthesis, molecular docking Studies, and evaluation of antibacterial and antioxidant activities of pyrazoline derivatives

Novel Functionalized Spiro [Indoline-3,5′-pyrroline]-2,2′dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential

Synthesis and biological evaluation of pyridylpiperazine hybrid derivatives as urease inhibitors

SYNTHESIS, BIOLOGICAL EVALUATION AND IN SILICO STUDIES OF PYRAZOLINE AND ITS METAL COMPLEXES AS ANTI-AMOEBIC AGENTS

In vitro antiplasmodial, molecular docking and pharmacokinetics studies of specialized metabolites from Tetrapleura tetraptera (Fabaceae)

Synthesis and anti-tubercular evaluation of some novel (E)-5-(4-(benzylidene amino) phenyl)-1,3,4-oxadiazole-2-thiol derivatives

Synthesis, characterization, biological and docking studies of ZrO(II), VO(II) and Zn(II) complexes of a halogenated tetra-dentate Schiff base

In silico analysis of Phyllanthus amarus phytochemicals as potent drugs against SARS-CoV-2 main protease

Novel thiophene Chalcones-Coumarin as acetylcholinesterase inhibitors: Design, synthesis, biological evaluation, molecular docking, ADMET prediction and molecular dynamics simulation

Computational investigation of four isoquinoline alkaloids against polycystic ovarian syndrome

Synthesis and Anticancer Evaluation of Lawsone bound triazoles

Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors

Design, synthesis, in silico molecular docking, and ADMET studies of quinoxaline‐isoxazole‐piperazine conjugates as EGFR‐targeting agents

Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein: The Xanthohumol Hypothesis

Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors

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