Unveiling potential repurposed drug candidates for Plasmodium falciparum through in silico evaluation: A synergy of structure-based approaches, structure prediction, and molecular dynamics simulations. - Abhichandan Das; Sanchaita Rajkhowa; Subrata Sinha; Magdi E. A. Zaki (Comput. Biol. Chem., 2024)

Discovery of novel MLK4 inhibitors against colorectal cancer through computational approaches. - Shopnil Akash; S. K. Hasibul Islam Shanto; Md. Rezaul Islam; Imren Bayil; Samson Olusegun Afolabi; Abdelkrim Guendouzi; Magda H. Abdellattif; Magdi E. A. Zaki (Comput. Biol. Medicine, 2024)

e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray. - Vijay H. Masand; Sami A. Al-Hussain; Gaurav S. Masand; Abdul Samad; Rakhi Gawali; Shravan Jadhav; Magdi E. A. Zaki (Comput. Biol. Chem., 2025)

Identification of Therapeutic Compounds Targeting Phosphatidylinositol 3-Kinase (PI3K) Through Molecular Docking, Dynamics Simulation, and DFT Calculations. - Jehad Zuhair Tayyeb; Imren Bayil; Taha Alqahtani; Gabriel Vinícius Rolim Silva; Guilherme Bastos Alves; Al-Anood M. Al-Dies; Abdelkrim Guendouzi; Jonas Ivan Nobre Oliveira; Magdi E. A. Zaki (Comput. Biol. Chem., 2025)

Targeting PARP14: An in silico framework for identifying novel Competitive inhibitors via 3D-QSAR pharmacophore modeling and molecular dynamics. - Manisha Agarwal; Sanchaita Rajkhowa; Magdi E. A. Zaki; Subrata Sinha (Comput. Biol. Medicine, 2025)

Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations. - Yassir Boulaamane; Santiago Bolivar Avila; Juan Rosales Hurtado; Iman Touati; Badr-Edine Sadoq; Aamal A. Al-Mutairi; Ali Irfan; Sami A. Al-Hussain; Amal A. M. Maurady; Magdi E. A. Zaki (Comput. Biol. Medicine, 2025)