• Mazen M Almehmadi, Alaa A Shafie, Mamdouh Allahyani, Tahir Muhammad, Soukayna Baammi, Abdulelah Aljuaid, Abdulraheem A Almalki, Ahad Amer Alsaiari, and Amal Adnan Ashour.
• From the Department of Clinical Laboratory Sciences (Almehmadi, Shafie, Allahyani, Aljuaid, Almalki, Alsaiari), College of Applied Medical Sciences, and from the Department of Oral (Ashour), Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Taif University, Taif, Kingdom of Saudi Arabia; from the Molecular Neuropsychiatry & Development (MiND) Lab (Muhammad), Campbell Family Mental Health Research Institute, Centre for Addiction and Mental Health, Toronto, Canada; and from the African Genome Centre (Baammi), Mohammad VI Polytechnic University, Benguerir, Morocco.
• Saudi Med J. 2022 Dec 1; 43 (12): 132413321324-1332.

ObjectivesTo identify potential compounds by seeking the knowledge of molecular interactions between human immunodeficiency virus (HIV) glycoprotein (gp) 120 protein and anti-HIV drug (BMS-488043).MethodsThis study is a computational structure-based drug design study, carried out at University of Taif, Saudi Arabia and African Genome Centre (AGC), Mohammed VI Polytechnic University, Benguerir, Morocco from January 2021 to March 2022. Initially, using the docked structure of gp120 with BMS-488043, a structure-based pharmacophore model was created. The generated model was utilized for virtual screening of the ZINC and ChemBridge database in order to identify hit compounds. To further assess the time-dependent stability of the selected complexes, computer simulation was performed.ResultsFrom pharmacophore-based screening, 356 hits were obtained from both the database. The docking studies of the retrieved hit compounds reveal that all the compounds fit into the binding site of gp120. However, based on the significant interactions with the crucial residues and docking scores four compounds were suggested as potential hits. MD simulation of ChemBridge14695864 and ZINC06893293 in complex with gp120 suggested that both compounds significantly stabilized the receptor.ConclusionThese findings could aid in the design of effective drugs against HIV by inhibiting the interaction between gp120 and CD4.Copyright: © Saudi Medical Journal.

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