Title

Molecular docking analysis of fluoroquinolones and other natural and synthetic compounds with the HCV NS3 helicase

Authors

AhteshamUl Haq^1,#, Alisalman Sheikh^2,#, Sadaf Naeem¹, Syed Hani Abidi^2,#,*

Affiliation

¹Department of Biochemistry, University of Karachi, Karachi-Pakistan; ²Department of Biological and Biomedical Sciences, Aga Khan University, Karachi-Pakistan; *Corresponding author

Email

Ahtesham Naeem - E-mail:Ahtesham_10@hotmail.com

Alisalman Sheikh - E-mail:ali.sheikh2@scholar.aku.edu

Sadaf Naeem - E-mail:sadafnaeem_4@yahoo.com

Syed Hani Abidi - E-mail: m.haniabidi@gmail.com

Article Type

Research Article

Date

Received December 8, 2021; Revised March 7, 2022; Accepted March 31, 2022, Published March 31, 2022

It is of an interest to document the molecular docking analysis of fluoroquinolones and other natural and synthetic compounds with the HCV NS3 helicase. Data shows that three fluoroquinolones interacted with the NS3 helicase in the catalytic region, targeting some of the amino acids known to play a crucial role in NS3 helicase activity. Similarly, binding energy shows that the fluoroquinolones were comparable to the thiazolpiperazinyl derivatives, while superior to several of the synthetic and natural derivatives. The results show three fluoroquinolones to be potent helicase inhibitors that can be repurposed as supplemental therapy against HCV especially in cases non-responsive to DAAAs.

Keywords

HCV; NS3 helicase; antiviral activity; fluoroquinolones

Citation

Ul Haq et al. Bioinformation 18(3): 147-154 (2022)

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.