Design, synthesis, evaluation of new 3-acetylisoxazolines and their hybrid analogous as anticancer agents: In vitro and in silico analysis. - Mourad Fawzi; Ali Oubella; Abdoullah Bimoussa; Fatima Zahra Bamou; Zein Alabdeen Khdar; Aziz Auhmani; Abdelkhalek Riahi; Anthony Robert; Hamid Morjani; My Youssef Ait Itto (Comput. Biol. Chem., 2022)

Multitargeted molecular docking and dynamics simulation studies of 1,3,4-thiadiazoles synthesised from (R)-carvone against specific tumour protein markers: An In-silico study of two diastereoisomers. - Mourad Fawzi; Abdoullah Bimoussa; Yassine Laamari; Muhammed Tilahun Muhammed; Ali Irfan; Ali Oubella; Manal A. Alossaimi; Yassine Riadi; Aziz Auhmani; Moulay Youssef Ait Itto (Comput. Biol. Chem., 2024)

Exploring spirocyclic isoquinoline-piperidine compounds in tuberculosis therapy: ADMET profiling, docking, DFT, MD simulations, and MMGBSA analysis. - Sri Mounika Bellapukonda; Siva Singothu; Anuradha Singampalli; Rani Bandela; Pardeep Kumar; Venkata Madhavi Yaddanapudi; Vasundhra Bhandari; Srinivas Nanduri; Mohamed Enneiymy; Mohamed Fahad AlAjmi; Ali Oubella (Comput. Biol. Chem., 2025)

Synthesis, X-ray diffraction, and computational studies of acyclovir and HBG analogs derived from Triazolyl-1,4-benzothiazine and their oxidized forms for breast cancer and SARS-CoV-2. - Ezaddine Irrou; Younesse Ait Elmachkouri; Olivier Blaqcue; Ali Oubella; Md Tabish Rehman; Mohamed Fahad AlAjmi; Nada Kheira Sebbar; Mohamed Labd Taha (Comput. Biol. Chem., 2025)