Impact of emerging mutations on the dynamic properties the SARS-CoV-2 main protease: an in silico investigation

Sheik Amamuddy, Olivier; Verkhivker, Gennady M; Tastan Bishop, Özlem

Title: Impact of emerging mutations on the dynamic properties the SARS-CoV-2 main protease: an in silico investigation
Creator: Sheik Amamuddy, Olivier
Creator: Verkhivker, Gennady M
Creator: Tastan Bishop, Özlem
Date Issued: 2020
Date: 2020
Type: text
Type: article
Identifier: http://hdl.handle.net/10962/163035
Identifier: vital:41006
Identifier: doi: 10.1021/acs.jcim.0c00634
Description: The new coronavirus (SARS-CoV-2) is a global threat to world health and its economy. Its main protease (Mpro), which functions as a dimer, cleaves viral precursor proteins in the process of viral maturation. It is a good candidate for drug development owing to its conservation and the absence of a human homolog. An improved understanding of the protein behaviour can accelerate the discovery of effective therapies in order to reduce mortality. 100 ns all-atom molecular dynamics simulations of 50 homology modelled mutant Mpro dimers were performed at pH 7 from filtered sequences obtained from the GISAID database. Protease dynamics were analysed using RMSD, RMSF, Rg, the averaged betweenness centrality and geometry calculations. Domains from each Mpro protomer were found to generally have independent motions, while the dimer-stabilising N-finger region was found to be flexible in most mutants.
Format: 29 pages
Format: pdf
Language: English
Relation: bioRxiv
Relation: Amamuddy, O.S., Verkhivker, G.M. and Bishop, O.T., 2020. Impact of emerging mutations on the dynamic properties the SARS-CoV-2 main protease: an in silico investigation. bioRxiv.
Relation: bioRxiv volume number 1 28 2020
Rights: Publisher
Rights: Use of this resource is governed by the terms and conditions of the bioRxiv Statement (https://www.biorxiv.org/about-biorxiv)

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RU Research Unit in Bioinformatics (RUBi)

Sheik Amamuddy, Olivier (Dr)

SDG 03. Good Health and Well-Being

Tastan Bishop, Ozlem (Prof)

RU Department of Biochemistry, Microbiology and Bioinformatics

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