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

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

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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Style	Citing Format
MLA	Aallaei M, et al.. "Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation." Journal of Molecular Structure, vol. 1253, no. , 2022, pp. -.
APA	Aallaei M, Molaakbari E, Mostafavi P, Salarizadeh N, Maleksah RE, Afzali D (2022). Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation. Journal of Molecular Structure, 1253(), -.
Chicago	Aallaei M, Molaakbari E, Mostafavi P, Salarizadeh N, Maleksah RE, Afzali D. "Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation." Journal of Molecular Structure 1253, no. (2022): -.
Harvard	Aallaei M et al. (2022) 'Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation', Journal of Molecular Structure, 1253(), pp. -.
Vancouver	Aallaei M, Molaakbari E, Mostafavi P, Salarizadeh N, Maleksah RE, Afzali D. Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation. Journal of Molecular Structure. 2022;1253():-.
BibTex	@article{ author = {Aallaei M and Molaakbari E and Mostafavi P and Salarizadeh N and Maleksah RE and Afzali D}, title = {Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation}, journal = {Journal of Molecular Structure}, volume = {1253}, number = {}, pages = {-}, year = {2022} }
RIS	TY - JOUR AU - Aallaei M AU - Molaakbari E AU - Mostafavi P AU - Salarizadeh N AU - Maleksah RE AU - Afzali D TI - Investigation of Cu Metal Nanoparticles With Different Morphologies to Inhibit Sars-Cov-2 Main Protease and Spike Glycoprotein Using Molecular Docking and Dynamics Simulation JO - Journal of Molecular Structure VL - 1253 IS - SP - EP - PY - 2022 ER -

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