Combined experimental and theoretical study of structural and optoelectronic properties of Polyfuran with its oligomers. - Ouafae Ninis; Mustapha Abarkan; Mohammed Bouachrine (SSD, 2015)

3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase. - Adnane Aouidate; Adib Ghaleb; Mounir Ghamali; Abdellah Ousaa; M'barek Choukrad; Abdelouahid Sbai; Mohammed Bouachrine; Tahar Lakhlifi (Comput. Biol. Chem., 2018)

Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach. - Assia Belhassan; Hanane Zaki; Samir Chtita; Marwa Alaqarbeh; Nada Alsakhen; Mohamed Benlyas; Tahar Lakhlifi; Mohammed Bouachrine (Comput. Biol. Medicine, 2021)

Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters. - Halima Hajji; Marwa Alaqarbeh; Tahar Lakhlifi; Mohammed Aziz Ajana; Nada Alsakhen; Mohammed Bouachrine (Comput. Biol. Medicine, 2022)

Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches. - Kamal Tabti; Iqrar Ahmad; Imran Zafar; Abdelouahid Sbai; Hamid Maghat; Mohammed Bouachrine; Tahar Lakhlifi (Comput. Biol. Chem., 2023)

Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation. - Mohamed Ouabane; Khadija Zaki; Hanane Zaki; Abdelkrim Guendouzi; Abdelouahid Sbai; Chakib Sekkate; Tahar Lakhlifi; Mohammed Bouachrine (Comput. Biol. Medicine, 2024)

From farm to pharma: Investigation of the therapeutic potential of the dietary plants Apium graveolens L., Coriandrum sativum, and Mentha longifolia, as AhR modulators for Immunotherapy. - Khadija Zaki; Mohamed Ouabane; Abdelkrim Guendouzi; Abdelouahid Sbai; Chakib Sekkate; Mohammed Bouachrine; Tahar Lakhlifi (Comput. Biol. Medicine, 2024)

Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations. - Mohamed Ouabane; Khadija Zaki; Kamal Tabti; Marwa Alaqarbeh; Abdelouahid Sbai; Chakib Sekkate; Mohammed Bouachrine; Tahar Lakhlifi (Comput. Biol. Medicine, 2024)

Pyrazole-benzimidazole derivatives targeting MCF-7 breast cancer cells as potential anti-proliferative agents. 3D QSAR and In-silico investigations via molecular docking and molecular dynamics simulations. - Etibaria Belghalia; Farid Elbamtari; Motasim Jawi; Abdelkrim Guendouzi; Abdelouahid Sbai; M'barek Choukrad; Tahar Lakhlifi; Mohammed Bouachrine (Comput. Biol. Medicine, 2025)