Targeting allosteric pockets of SARS-CoV-2 main protease Mpro

被引：14

作者：

Bhat, Zahoor Ahmad ^{[1
]}

Chitara, Dheeraj ^{[2
]}

Iqbal, Jawed ^{[1
]}

Sanjeev, B. S. ^{[2
]}

Madhumalar, Arumugam ^{[1
]}

机构：

[1] Jamia Millia Islamia, Multidisciplinary Ctr Adv Res & Studies, New Delhi, India

[2] Indian Inst Informat Technol, Dept Appl Sci, Allahabad, Uttar Pradesh, India

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2022年 / 40卷 / 14期

关键词：

SARS-CoV-2; Allostery; molecular dynamics simulations; M-pro protease; Elbasvir; Glecaprevir; Ritonavir; combination therapy; COVID-19;

D O I：

10.1080/07391102.2021.1891141

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Repurposing of antivirals is an attractive therapeutic option for the treatment of COVID-19. Main protease (M-pro ()) , also called 3 C-like protease (3CL(pro)) is a key protease of SARS-CoV-2 involved in viral replication, and is a promising drug target for antivirals. A major challenge to test the efficacy of antivirals is the conformational plasticity of M-pro and its future mutation prone flexibility. Suitable choice of drugs in catalytic and allosteric pockets appear to be essential for combination therapy. Current study, based on docking and extensive set of MD simulations, finds the combination of Elbasvir, Glecaprevir and Ritonavir to be a viable candidate for further experimental drug testing/pharmacophore design for M-pro. Communicated by Ramaswamy H. Sarma

引用

页码：6603 / 6618

页数：16

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