Title

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

Authors

Ahmed Alharbi¹, Khalid Alshaghdali¹ and Amir Saeed^1,2*

Affiliation

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.

Email

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

Article Type

Research Article

Date

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.

Keywords

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

Citation

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

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.