Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation.

Autor: Aallaei M; Department of Chemistry, Faculty of Science, Imam Hossein University, Tehran, Iran., Molaakbari E; Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran., Mostafavi P; Department of Environment, Graduate University of Advanced Technology, Kerman, Iran., Salarizadeh N; Department of Cell & Molecular Biology, School of Biology, College of Science, University of Tehran, Tehran, Iran., Maleksah RE; Medical Biomaterial Research Centre (MBRC), Tehran University of Medical Sciences, Tehran, Iran., Afzali D; Department of Environment, Graduate University of Advanced Technology, Kerman, Iran.
Jazyk: angličtina
Zdroj: Journal of molecular structure [J Mol Struct] 2022 Apr 05; Vol. 1253, pp. 132301. Date of Electronic Publication: 2021 Dec 31.
DOI: 10.1016/j.molstruc.2021.132301
Abstrakt: Nowadays, considering the spread of the coronavirus as a global threat, scientific research on this virus through simulation has been increasing. In this study, effect of Cu nanocluster on prevention and control of disease transmission was examined using molecular docking and molecular dynamics simulation studies on the SARS-CoV-2 main protease and spike glycoprotein. The cytotoxicity of different shapes of copper NPs and resonance changes of their surface plasmons on inactivation of the coronavirus was examined in order to control replication of coronavirus through copper NPs, active site of protease and spike glycoprotein. The simulations results showed that interactions of SARS-CoV-2 main protease and spike glycoprotein target and cylindrical and conical copper NPs ligands were more efficient than spherical copper NPs.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper
(© 2021 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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