Green Journals

Quantum Chemical and Molecular Simulation Insights into Antioxidant Mechanisms and Free Radical Scavenging Activity of Structurally Diverse Flavonols

Maryam Bashir, Omer Zayed, Hayat Khan et al.

2026-11-6

DOI: 10.1142/s2737416527500098

Computationally Driven Design and Structural Optimization of Thiazole–Benzamide Hybrids Incorporating ( R )-N-(1-(naphthalen-1-yl)ethyl)propenamide Scaffold as Potent SARS-CoV-2 Papain-Like Protease (PL pro ): Synthesis, Biological Evaluation, Molecular Docking, and DFT Studies

Rafaqat Hussain, Hina Sarfraz, Uzma Azam et al.

2026-11-6 Pages 1-19

DOI: 10.1142/s2737416527500050

Computational Prioritization of Compounds Targeting Mutation-Specific Perturbations of MeCP2–DNA Recognition

Meiru Mai, Houfang Zhang, Xupeng Yuan et al.

2026-11-6

DOI: 10.1142/s2737416527500086

Integrated Computational Design and Discovery of Novel Indole-Linked Guanidine Derivatives as BACE-1 Inhibitors for Alzheimer’s Disease

Pitam Ghosh, Ryena Dhir, Dinki Sharma et al.

2026-11-3 Pages 1-36

DOI: 10.1142/s2737416526501152

Computational Repurposing of Adozelesin and Zolifodacin as Potential MepR-Binding Compounds Against Multidrug-Resistant Staphylococcus aureus M48. An Integrated Genomic and Structure Based Investigation

Shah Hussain, Shahzeb Alam, Israr Hussain et al.

2026-10-31

DOI: 10.1142/s2737416527500074

Computationally Guided Design and Biological Evaluation of New Benzoxazole Bridged Thiazole Based 1,3-Oxazole Conjugates as Potential Anti-Alzheimer’s Agents: Molecular Docking, DFT and ADMET Studies

Syeda Farwa Naqvi, Hina Sarfraz, Abdul Rehman et al.

2026-10-30 Pages 1-37

DOI: 10.1142/s2737416527500037

Antimicrobial Potential of A Theobromine-Based Hydrazone Derivative Against Acinetobacter baumannii : In Vitro and In Silico Investigation

Eslam B. Elkaeed, Hazem Elkady, Ibrahim H. Eissa et al.

2026-10-30

DOI: 10.1142/s2737416527500062

Dynamics-Driven Characterization of Flavonol Binding to the HPV16 E6 Oncoprotein: Energetic and Molecular Interaction Analysis

Muhammad Shoaib, Amina Tariq, Lingbo Qu et al.

2026-10-28 Pages 1-15

DOI: 10.1142/s2737416527500025

Integrated in vivo and in silico evaluation of methanolic Cinnamomum cassia extract: Antidiabetic, anti-inflammatory and thermodynamic insights

Labbaci Fatima Zohra, Moulai Djilali, Mustapha Belaidi et al.

2026-10-28 Pages 1-29

DOI: 10.1142/s2737416527500013

Comprehensive Theoretical and Experimental Investigations of 5M2OT4CA: Synthesis, Crystal Growth, DFT Spectroscopic Characterization, Molecular Docking, and Pharmaceutical Potential Assessment

Athisaya R. Suvitha, Nookala Yuvaraj Maharani, Gangasandra N. Kumaraswamy et al.

2026-10-26 Pages 1-19

DOI: 10.1142/s2737416526501279

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Recent Articles

Quantum Chemical and Molecular Simulation Insights into Antioxidant Mechanisms and Free Radical Scavenging Activity of Structurally Diverse Flavonols

Computationally Driven Design and Structural Optimization of Thiazole–Benzamide Hybrids Incorporating ( <i>R</i> )-N-(1-(naphthalen-1-yl)ethyl)propenamide Scaffold as Potent SARS-CoV-2 Papain-Like Protease (PL <sup>pro</sup> ): Synthesis, Biological Evaluation, Molecular Docking, and DFT Studies

Computational Prioritization of Compounds Targeting Mutation-Specific Perturbations of MeCP2–DNA Recognition

Integrated Computational Design and Discovery of Novel Indole-Linked Guanidine Derivatives as BACE-1 Inhibitors for Alzheimer’s Disease

Computational Repurposing of Adozelesin and Zolifodacin as Potential MepR-Binding Compounds Against Multidrug-Resistant <i>Staphylococcus aureus</i> M48. An Integrated Genomic and Structure Based Investigation

Computationally Guided Design and Biological Evaluation of New Benzoxazole Bridged Thiazole Based 1,3-Oxazole Conjugates as Potential Anti-Alzheimer’s Agents: Molecular Docking, DFT and ADMET Studies

Antimicrobial Potential of A Theobromine-Based Hydrazone Derivative Against <i>Acinetobacter baumannii</i> : <i>In Vitro</i> and <i>In Silico</i> Investigation

Dynamics-Driven Characterization of Flavonol Binding to the HPV16 E6 Oncoprotein: Energetic and Molecular Interaction Analysis

Integrated <i>in vivo</i> and <i>in silico</i> evaluation of methanolic <i>Cinnamomum cassia</i> extract: Antidiabetic, anti-inflammatory and thermodynamic insights

Comprehensive Theoretical and Experimental Investigations of 5M2OT4CA: Synthesis, Crystal Growth, DFT Spectroscopic Characterization, Molecular Docking, and Pharmaceutical Potential Assessment