Bioactivity of benzophenazine enaminone derivatives as inhibitors of ERK2 based on molecular docking and dynamics simulation studies

Abolfazl Olyaei, Monir Shalbafan and Mahdieh Sadeghpour

New J. Chem., 2024, 48, 12841
DOI: 10.1039/D4NJ00983E

Integrative computational strategy for anticancer drug discovery: QSAR-ANN modeling, molecular docking, ADMET prediction, molecular dynamics and MM-PBSA simulations, and retrosynthetic analysis

Said El Rhabori, Marwa Alaqarbeh, Lhoucine Naanaai, Yassine EL Allouche, Abdellah El Aissouq, Mohammed Bouachrine, Hicham Zaitan, Samir Chtita and Fouad Khalil

New J. Chem., 2025, 49, 14748
DOI: 10.1039/D5NJ02417J

In silico design of a new Podophyllotoxin derivative with potent anti-tubulin activity

Nasim Yousefipour, Hassan Hassani Kumleh, Fazlolah Eshghi, Mohammad Hossein Rezadoost and Homeira Eshghi

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2318020

Identification of structural fragments and field point-based design of novel p38α MAPK inhibitor: Integrating 2D and 3D-QSAR models with advanced in-silico techniques

Saurabh Gupta and Yogita Bansal

Journal of Molecular Graphics and Modelling, 2026, 143, 109246
DOI: 10.1016/j.jmgm.2025.109246

Chemoinformatics Study of Benzodiazepine-1, 2, 3-triazole Derivatives Targeting Butyrylcholinesterase

Yassine El Allouche, Marwa Alaqarbeh, Abdellah El Aissouq, Said El Rhabori, Youssra Ech-Chahdi, Mohammed Bouachrine, Hicham Zaitan and Fouad Khalil

J Fluoresc, 2024, 35, 3667
DOI: 10.1007/s10895-024-03812-8

Computational study of 2-aryl quinoxaline derivatives as α-amylase inhibitors

Lhoucine Naanaai, Abdellah El Aissouq, Hicham Zaitan, Mohammed Bouachrine and Fouad Khalil

Chemical Data Collections, 2023, 47, 101079
DOI: 10.1016/j.cdc.2023.101079

Design of Novel Thiazole‐based Schiff Analogs as α‐Amylase Inhibitors Using 3D‐QSAR, ADME‐Tox, Molecular Docking, Molecular Dynamics, Biological Efficacy, and Retrosynthesis

Lhoucine Naanaai, Mohamed Ouabane, Youness Moukhliss, Abdellah El Aissouq, Hicham Zaitan, Mohammed Bouachrine and Fouad Khalil

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404972

Indole-Pyridine Carbonitriles as Potential Anti-diabetic Agents: A Computational Study Using 3D-QSAR, Molecular Docking, ADME-Tox and Molecular Dynamics Simulations

Lhoucine Naanaai, Mohamed Ouabane, Abdellah El Aissouq, Abdelkrim Guendouzi, Hicham Zaitan, Mohammed Bouachrine and Fouad Khalil

Chemistry Africa, 2025, 8, 1405
DOI: 10.1007/s42250-025-01244-w

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

Said El Rhabori, Marwa Alaqarbeh, Abdellah El Aissouq, Mohammed Bouachrine, Samir Chtita and Fouad Khalil

Chemical Physics Impact, 2024, 8, 100455
DOI: 10.1016/j.chphi.2023.100455

Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular dynamics simulations, and MM-PBSA approaches

Said El Rhabori, Marwa Alaqarbeh, Yassine El Allouche, Lhoucine Naanaai, Abdellah El Aissouq, Mohammed Bouachrine, Samir Chtita and Fouad Khalil

Journal of Molecular Structure, 2025, 1320, 139500
DOI: 10.1016/j.molstruc.2024.139500