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Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation Publisher



Aallaei M1 ; Molaakbari E2 ; Mostafavi P3 ; Salarizadeh N4 ; Maleksah RE5 ; Afzali D3
Authors
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Authors Affiliations
  1. 1. Department of Chemistry, Faculty of Science, Imam Hossein University, Tehran, Iran
  2. 2. Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran
  3. 3. Department of Environment, Graduate University of Advanced Technology, Kerman, Iran
  4. 4. Department of Cell & Molecular Biology, School of Biology, College of Science, University of Tehran, Tehran, Iran
  5. 5. Medical Biomaterial Research Centre (MBRC), Tehran University of Medical Sciences, Tehran, Iran

Source: Journal of Molecular Structure Published:2022


Abstract

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. © 2021 Elsevier B.V.
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