High-throughput virtual screening and preclinical analysis identifies CB-1, a novel potent dual B-Raf/c-Raf inhibitor, effective against wild and mutant variants of B-Raf expression in colorectal carcinoma. - Mesfer Al Shahrani; Mohammad Abohassan; Mohammad Y. Alshahrani; Abdulrahim R. Hakami; Prasanna Rajagopalan (J. Comput. Aided Mol. Des., 2021)

Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods. - Shabbir Muhammad; Amina Faiz; Shamsa Bibi; Shafiq Ur Rehman; Mohammad Y. Alshahrani (Comput. Biol. Chem., 2024)

Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency. - Shabbir Muhammad; Nimra Zahir; Shamsa Bibi; Mohammad Y. Alshahrani; Shafiq Urréhman; Aijaz Rasool Chaudhry; Fatima Sarwar; Muhammad Imran Tousif (Comput. Biol. Chem., 2024)

In-silico discovery of efficient second-generation drug derivatives with enhanced antihistamine potency and selectivity. - Mohammad Y. Alshahrani; Ariha Zaid; Muath Suliman; Shamsa Bibi; Shabbir Muhammad; Shafiq Urréhman (Comput. Biol. Chem., 2025)

The exploring AI-generated pyrazalone derivatives as antifungal agents: Bringing together molecular docking and quantum chemical approaches. - Muath Suliman; Aqsa Laraib; Shamsa Bibi; Shimmaa Mansour Moustafa Mohamed; Mohammad Y. Alshahrani; Shabbir Muhammad (Comput. Biol. Chem., 2025)

Computational aspects and dynamical analysis of a novel HIV/AIDS transmission model with fractional temporal evolution. - Nauman Raza; Muhammad Asad Ullah; Mohammad Y. Alshahrani; Andrew Omame; Amna Hayat (Math. Comput. Simul., 2026)