Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations

Nouman Rasool; Farkhanda Yasmin; Shalini Sahai; Waqar Hussain; Hadiqa Inam; Arooj Arshad

doi:10.1016/j.cplett.2021.138463

Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations

Chem Phys Lett. 2021 May 16:771:138463. doi: 10.1016/j.cplett.2021.138463. Epub 2021 Mar 6.

Authors

Nouman Rasool¹, Farkhanda Yasmin², Shalini Sahai³, Waqar Hussain^{1

4}, Hadiqa Inam⁵, Arooj Arshad⁵

Affiliations

¹ Center for Professional & Applied Studies, Lahore, Pakistan.
² Department of Biotechnology, Khawaja Fareed University of Science and Technology, Rahim Yar Khan, Pakistan.
³ Cloud Fusion Lab, Chicago, IL, United States.
⁴ National Center of Artificial Intelligence, Punjab University College of Information Technology, University of the Punjab, Lahore, Pakistan.
⁵ Department of Life Sciences, University of Management and Technology, Lahore, Pakistan.

Abstract

Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase). Based on the analysis; 4 compounds were discovered to have efficacious and remarkable results against the proteins of the interest. Primarily, results obtained through this study not only allude these compounds as potential inhibitors but also pave the way for in vivo and in vitro validation of these compounds.

Keywords: COVID-19; MTase; Mpro; SARS-CoV-2; Thiazolide Derivatives.