BioinformaticsPLoS ONEPeer-reviewed
Structure-Based Pharmacophore Modeling, High-throughput Screening, and Molecular Dynamics Identify a Novel DrugBank-Derived HIV-1 Protease Inhibitor
Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea
The paper identifies BAN as a novel HIV-1 protease inhibitor with binding affinity comparable to 3TL but through a distinct mechanism involving stronger polar interactions and increased protein flexibility.