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. 2022 Sep;40(14):6603-6618.
doi: 10.1080/07391102.2021.1891141. Epub 2021 Feb 27.

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

Zahoor Ahmad Bhat  1 , Dheeraj Chitara  2 , Jawed Iqbal  1 , B S Sanjeev  2 , Arumugam Madhumalar  1
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Targeting allosteric pockets of SARS-CoV-2 main protease Mpro

Zahoor Ahmad Bhat et al. J Biomol Struct Dyn. 2022 Sep.

Abstract

Repurposing of antivirals is an attractive therapeutic option for the treatment of COVID-19. Main protease (Mpro), also called 3 C-like protease (3CLpro) 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 Mpro 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 Mpro.Communicated by Ramaswamy H. Sarma.

Keywords: Allostery; COVID-19; Elbasvir; Glecaprevir; Mpro protease; Ritonavir; SARS-CoV-2; combination therapy; molecular dynamics simulations.

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