Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents

Ahmed Alharbi; Khalid Alshaghdali; Amir Saeed

doi:10.6026/97320630016736

Molecular docking based design of Inhibitors for viral Non-Nucleosidase as potential anti-retroviral agents

Bioinformation. 2020 Oct 31;16(10):736-741. doi: 10.6026/97320630016736. eCollection 2020.

Authors

Ahmed Alharbi¹, Khalid Alshaghdali¹, Amir Saeed^{1

2}

Affiliations

¹ Collage of Applied Medical Sciences, Department of Laboratory Sciences, University of Hail, Hail, Kingdom of Saudi Arabia.
² Department of Medical Microbiology, Faculty of Medical Laboratory Sciences, University of Medical Sciences & Technology, Khartoum, Sudan.

Abstract

Reverse Transcriptase (RT) inhibitors are highly promising agents for use as an effective anti-retroviral therapy (HAART) which is typically a combination of three or four antiretroviral drugs. We used direct drug design approach to discover new chemical entities for the target protein. The validated template of the protein targeting reverse transcriptase PDB ID 1JKH was extracted for three sites hydrophobic, steric, and electronic parameters explain the interactions at the active site by the inhibitors. We used the Zinc library of compounds to explore the possible leads for HAART through RT inhibition. We report 12 new chemical entities with possible activity against the targeted viral protein. These leads will provide new therapeutic means in antiretroviral therapy.

Keywords: Anti-retroviral; Non-Nucleosidase Inhibitors; Therapeutic agents.