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

被引：0

作者：

Rasool, Nouman ^{[1
]}

Yasmin, Farkhanda ^{[2
]}

Sahai, Shalini ^{[3
]}

Hussain, Waqar ^{[1
,4
]}

Inam, Hadiqa ^{[5
]}

Arshad, Arooj ^{[5
]}

机构：

[1] Ctr Profess & Appl Studies, Lahore, Pakistan

[2] Khawaja Fareed Univ Sci & Technol, Dept Biotechnol, Rahim Yar Khan, Pakistan

[3] Cloud Fus Lab, Chicago, IL USA

[4] Univ Punjab, Punjab Univ Coll Informat Technol, Natl Ctr Artificial Intelligence, Lahore, Pakistan

[5] Univ Management & Technol, Dept Life Sci, Lahore, Pakistan

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 771卷

关键词：

SARS-CoV-2; COVID-19; Mpro; MTase; Thiazolide Derivatives; HEPATITIS-B; NITAZOXANIDE; SPECTRUM;

D O I：

10.1016/j.cplett.2021.138463

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：13

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