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The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics Study.

Authors :
Poustforoosh A
Hashemipour H
Tüzün B
Azadpour M
Faramarz S
Pardakhty A
Mehrabani M
Nematollahi MH
Source :
Current microbiology [Curr Microbiol] 2022 Jul 06; Vol. 79 (8), pp. 241. Date of Electronic Publication: 2022 Jul 06.
Publication Year :
2022

Abstract

D614G is one of the most reported mutations in the spike protein of SARS-COV-2 that has altered some crucial characteristics of coronaviruses, such as rate of infection and binding affinities. The binding affinity of different antiviral drugs was evaluated using rigid molecular docking. The reliability of the docking results was evaluated with the induced-fit docking method, and a better understanding of the drug-protein interactions was performed using molecular dynamics simulation. The results show that the D614G variant could change the binding affinity of antiviral drugs and spike protein remarkably. Although Cytarabine showed an appropriate interaction with the wild spike protein, Ribavirin and PMEG diphosphate exhibited a significant binding affinity to the mutated spike protein. The parameters of the ADME/T analysis showed that these drugs are suitable for further in-vitro and in-vivo investigation. D614G alteration affected the binding affinity of the RBD and its receptor on the cell surface.<br /> (© 2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Details

Language :
English
ISSN :
1432-0991
Volume :
79
Issue :
8
Database :
MEDLINE
Journal :
Current microbiology
Publication Type :
Academic Journal
Accession number :
35792936
Full Text :
https://doi.org/10.1007/s00284-022-02921-6