Keywords = Molecular Docking
Phytochemical Profiling, GC-MS Analysis, In-vitro, and In-silico Aldose Reductase Activity of Coccinia Indica (L.) Fruit Extract: A Step Towards the Management of Hyperglycemia

Volume 12, Issue 3, September 2024, Pages 647-661

Gopinath G; Sivakumar V; Ram Kumar A; Thirumurthy M; Mohamed Sadiq A; Sankar Selvaraj

Phytochemical Profiling, GC-MS Analysis, In-vitro, and In-silico Aldose Reductase Activity of Coccinia Indica (L.) Fruit Extract: A Step Towards the Management of Hyperglycemia


In Silico Approach for Developing New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives

Volume 12, Issue 3, September 2024, Pages 729-743

Abderahmane Belafriekh; Aicha Laoud; Larbi Elmchichi; Mohammed Bouachrine

In Silico Approach for Developing New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives


Discovery of Eugenol-derived Drug Candidates for the Treatment of COVID-19 by Applying Molecular Docking, Molecular Dynamics, and Pharmacokinetic Analysis

Volume 12, Issue 2, June 2024, Pages 289-303

Nouh Mounadi; Hassan Nour; Abdelkbir Errougui; Mohammed Talbi; Mhammed ElKouali; Samir Chtita

Discovery of Eugenol-derived Drug Candidates for the Treatment of COVID-19 by Applying Molecular Docking, Molecular Dynamics, and Pharmacokinetic Analysis


Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment

Volume 12, Issue 2, June 2024, Pages 333-348

Nureni Ipinloju; Toheeb Adewale Balogun; Oluwatoba Emmanuel Oyeneyin; Abdulwasiu Ibrahim; TIMOTHY OLUWASEUN ESAN; Abiodun Vestor Emmanuel; Kabir Abidemi Bello; Gbenga David Omiyeniyi; Moses Akintunde Adeyemo

Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment


3D QSAR, Molecular Docking, and ADMET Studies of a Series of 2-Acetylphenol-Rivastigmine Hybrids against Monoamine Oxidase A Inhibitors

Volume 12, Issue 1, March 2024, Pages 249-262

Lhoucine Naanaai; Abdellah El Aissouq; Hicham Zaitan; Fouad Khalil

3D QSAR, Molecular Docking, and ADMET Studies of a Series of 2-Acetylphenol-Rivastigmine Hybrids against Monoamine Oxidase A Inhibitors


Towards Screening and Repurposing of Approved Drugs for the Treatment of COVID-19 Using Molecular Docking

Volume 11, Issue 4, December 2023, Pages 707-723

Marzieh Soltani; Soroush Sardari; Hassan Sabzyan; Fahimeh Ghasemi

Towards Screening and Repurposing of Approved Drugs for the Treatment of COVID-19 Using Molecular Docking


Novel Styrylquinoline Derivatives as Potential Anticancer Agents, In-Silico studies by 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulations

Volume 11, Issue 4, December 2023, Pages 953-967

Amina Goudzal; Abdellah El Aissouq; HADAJI El ghalia; el hamdani hicham; Cheddadi Oussama; Abdelkrim Ouammou; Mohammed Bouachrine

Novel Styrylquinoline Derivatives as Potential Anticancer Agents, In-Silico studies by 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulations


Discovery of New Inhibitors of Enoyl-ACP Reductase via Structure-Based Virtual Screening

Volume 11, Issue 3, September 2023, Pages 459-469

Aicha Laoud; Fahima Alirachedi; Fouad Ferkous

Discovery of New Inhibitors of Enoyl-ACP Reductase via Structure-Based Virtual Screening


In Silico Approach for Designing Novel SARS-CoV-2 Inhibitors from Medicinal Plants

Volume 11, Issue 3, September 2023, Pages 589-604

Romuald Tematio Fouedjou; Ossama Daoui; H. Nour; Monisa Ayoub; Hervet Paulain Dongmo Fogang; Farhan Siddique; Souad Elkhattabi; Mohamed Bakhouch; S. Belaidi; Samir Chtita

In Silico Approach for Designing Novel SARS-CoV-2 Inhibitors from Medicinal Plants


Prediction of Novel TRPV1 Antagonist: A Combination of 3D-QSAR, Molecular Docking, MD Simulations and ADMET Prediction

Volume 11, Issue 2, June 2023, Pages 353-368

Toughzaoui Abdelilah; Chedadi Oussama; Abdellah El Aissouq; El Ouardi Youssef; Mohammed Bouachrine; Abdelkrim Ouammou

Prediction of Novel TRPV1 Antagonist: A Combination of 3D-QSAR, Molecular Docking, MD Simulations and ADMET Prediction


In-Silico Molecular Docking, Validation, Drug-Likeness, and ADMET Studies of Antiandrogens to Use in the Fight against SARS-CoV-2

Volume 11, Issue 1, March 2023, Pages 9-21

Asmae Saih; Imane Ettaki; hanâ Baba; Meryem Bouqdayr; Hassan Ghazal; Salsabil Hamdi; Samya Moussamih; Houda Bennani; Rachid Saile; Anass Kettani; Lahcen Wakrim

In-Silico Molecular Docking, Validation, Drug-Likeness, and ADMET Studies of Antiandrogens to Use in the Fight against SARS-CoV-2


In Silico Prediction of Novel (TRIM24) Bromodomain Inhibitors: A Combination of 3D-QSAR, Molecular Docking, ADMET Prediction, and Molecular Dynamics Simulation

Volume 10, Issue 4, December 2022, Pages 519-535

Chedadi Oussama; EL Aissouq Abbdellah; El Ouardi Youssef; Mohammed Bouachrine; Abdelkrim Ouammou

In Silico Prediction of Novel (TRIM24) Bromodomain Inhibitors: A Combination of 3D-QSAR, Molecular Docking, ADMET Prediction, and Molecular Dynamics Simulation


Combined 3D-QSAR and Molecular Docking Analysis of Styrylquinoline Derivatives as Potent anti-cancer Agents

Volume 10, Issue 3, September 2022, Pages 345-362

Rania Kasmi; Mohammed Bouachrine; Abdelkrim Ouammou

Combined 3D-QSAR and Molecular Docking Analysis of Styrylquinoline Derivatives as Potent anti-cancer Agents


Modified Thymidine Derivatives as Potential Inhibitors of SARS-CoV: PASS, In Vitro Antimicrobial, Physicochemical and Molecular Docking Studies

Volume 10, Issue 3, September 2022, Pages 391-409

A. Alam; K. M. Rana; M.A. Hosen; S. Dey; Bipul Bezbaruah; S. M. A. Kawsar

Modified Thymidine Derivatives as Potential Inhibitors of SARS-CoV: PASS, In Vitro Antimicrobial, Physicochemical and Molecular Docking Studies


Modified D-Glucofuranoses as New Black Fungus Protease Inhibitors: Computational Screening, Docking, Dynamics, and QSAR Study

Volume 10, Issue 2, June 2022, Pages 195-209

Mohammad Atiqur Rahman; Mohammed Mahbubul Matin; Ajoy Kumer; Unesco Chakma; Md. Rezaur Rahman

Modified D-Glucofuranoses as New Black Fungus Protease Inhibitors: Computational Screening, Docking, Dynamics, and QSAR Study


Docking and 2D-Structure-activity Relationship and ADMET Studies of Acetylcholinesterase Inhibitors

Volume 10, Issue 1, March 2022, Pages 31-44

Fatemeh Ansari; Ali Niazi; Jahan Ghasemi; Atisa Yazdanipour

Docking and 2D-Structure-activity Relationship and ADMET Studies of Acetylcholinesterase Inhibitors


Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors

Volume 9, Issue 3, September 2021, Pages 385-412

J. Maowa; M.A. Hosen; A. Alam; K. M. Rana; Y. Fujii; Y. Ozeki; S. M. A. Kawsar

Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors


Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans

Volume 8, Issue 3, September 2020, Pages 457-469

Siham Slassi; Hanane Zaki; Amina Amine; Khalid Yamni; Mohammed Bouachrine

Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans


Exploring the Interaction Mechanism of Coumarin with Bovine β-Casein: Spectrofluorometric and Molecular Modeling Studies

Volume 6, Issue 3, September 2018, Pages 627-638

Zahra Adibipour; Najme Fani; Abdol-Khalegh Bordbar; Mehdi Sahihi

Exploring the Interaction Mechanism of Coumarin with Bovine β-Casein: Spectrofluorometric and Molecular Modeling Studies