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



Ahmed Alharbi1, Khalid Alshaghdali1 and Amir Saeed1,2*



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



Dr. Amir Saeed - Mobile: +966543099741; E-mail: am.saeed@uoh.edu.sa; *Corresponding address:


Article Type

Research Article



Submitted on August 16, 2020; Revision August 22, 2020; Accepted August 22, 2020; Published October 31, 2020



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.



Non-Nucleosidase Inhibitors, Therapeutic agents, Anti-retroviral.



Alharbi et al. Bioinformation 16(10): 736-741 (2020)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.