Publications

Mena Abdelsayed, Yassir Boulaamane (2026). Molecular Dynamics-Guided Triage of Approved Drugs Against Escherichia coli Resistance Targets Nominates Capmatinib, Metergoline and Nilotinib as Candidates for Experimental Testing. Journal Article.

Yassir Boulaamane, Christopher M. Baker, Lea Talmann, Jean-Didier Marechal (2026). Combined Enhanced Conformational Sampling and Protein-Ligand Dockings on CYP3A4 Improves in Silico Prediction of Drug Metabolism. Preprint.

Marouane Aherkou, Mohammed Hakmi, Yassir Boulaamane, Azeddine Ibrahimi (2026). Integrative computational repositioning of Foretinib and PF-03715455 as potential GSTP1 inhibitors for cancer chemosensitization. Journal Article.

Mena Abdelsayed, Yassir Boulaamane (2026). QSAR-Guided Virtual Screening and Molecular Dynamics Reveal Olaparib as a Repurposing Lead Against α-Synuclein Aggregation. Journal Article.

Mena Abdelsayed, Yassir Boulaamane (2026). FDA-Approved Drug Repurposing as p53 Mutants Rescue Candidates Using Structure-Based Virtual Screening and Molecular Simulations. Journal Article.

Mena Abdelsayed, Yassir Boulaamane (2026). Repurposing FDA-Approved Drugs as Nav1.7 Channel Modulators: An Integrated Structure-Based Virtual Screening and Molecular Dynamics Study. Journal Article.

Mena Abdelsayed, Yassir Boulaamane (2026). ARumenamides as Multitarget Ion Channel Modulators: Insights from Fenestration-Focused Docking, ADMET Profiling, and Molecular Dynamics. Journal Article.

Tijjani Mustapha, Youdan Zhang, Jianquan Yan, Huatao Tang, Zhujun Wang, Sheng-Yen Wu, Abdul Basit, Yassir Boulaamane, Anshuman Chandra, Mai-Abba Ishiyaku Abdullahi, Moazam Hyder, Youming Hou (2026). Odorant-Binding Protein Interactions with Herbivore-Induced Volatiles Drive Behavioral Attraction of Harmonia axyridis (Coleoptera: Coccinellidae) to Tuta Absoluta-Infested Tomato Plant. Journal Article.

Yassir Boulaamane, Asmae Saih, Abdelkrim Guendouzi, Amal Maurady (2026). Repurposing DrugBank compounds as NAD-dependent deacetylase sirtuin 2 inhibitors via QSAR modelling with gradient boosting algorithms and all-atom molecular simulations. Journal Article.

Abdul Wasai, Adhiraj Roy, Mamata Barua, Pameli Ghosh, Anjali Saxena, Yassir Boulaamane, Nainee Goyal, Anshuman Chandra, Subrata Nath Koner, Sandip Saha, Biswajit Saha, Subrata Kumar Pore, Corrado Rizzoli, Supratim Mandal (2026). Anti-cancer and dual inhibitory potential of PI3K/AKT and Ras/MAPK/ERK signalling of a novel zinc (II) trinuclear complex with tetradentate schiff base ligand and azido ion in prostate adenocarcinoma: synthesis, in silico and in vitro evaluation. Journal Article.