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

• Published in: Chemical physics letters 2021-05, Vol.771, p.138463-138463, Article 138463
• Main Authors: Rasool, Nouman, Yasmin, Farkhanda, Sahai, Shalini, Hussain, Waqar, Inam, Hadiqa, Arshad, Arooj
• Format: Article
• Language: English
• Subjects: COVID-19; Mpro; MTase; Research Paper; SARS-CoV-2; Thiazolide Derivatives
• ISSN: 0009-2614; 1873-4448; 0009-2614
• DOI: 10.1016/j.cplett.2021.138463

[Display omitted] •We have elaborated the biological perspective of thiazolide derivates against SARS-CoV-2.•19 derivatives are analyzed opting in silico approaches, targeting MTase and Mpro.•Docking, MD simulations, ADMET studies and DFT analysis are performed.•Through analysis, 4 compounds are screened to show promising results against SARS-CoV-2.•These 4 compounds can be considered candidates for future in vitro and in vivo validations. 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.