Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2.
COVID-19
DFT
Hydrogen bonds
N3 complexes
Non-covalent bonds
QTAIM
Journal
Computational and structural biotechnology journal
ISSN: 2001-0370
Titre abrégé: Comput Struct Biotechnol J
Pays: Netherlands
ID NLM: 101585369
Informations de publication
Date de publication:
2021
2021
Historique:
received:
30
04
2021
revised:
09
08
2021
accepted:
09
08
2021
pubmed:
18
8
2021
medline:
18
8
2021
entrez:
17
8
2021
Statut:
ppublish
Résumé
The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control. In this investigation, we analyze the interaction of N3 inhibitor and the main protease of SARS-CoV and SARS-CoV-2 by quantum chemistry calculations. Non-covalent interactions involved in these systems were studied using a model of 469 atoms. Density Functional Theory and Quantum Theory of Atoms in Molecules calculations lead us to the conclusion that non-conventional hydrogen bonds are important to describe attractive interactions in these complexes. The energy of these non-conventional hydrogen bonds represents more than a half of the estimated interaction energy for non-covalent contacts. This means that hydrogen bonds are crucial to correctly describe the bonds between inhibitors and the main proteases. These results could be useful for the design of new drugs, since non-covalent interactions are related to possible mechanisms of action of molecules used against these viruses.
Identifiants
pubmed: 34401047
doi: 10.1016/j.csbj.2021.08.015
pii: S2001-0370(21)00346-9
pmc: PMC8357482
doi:
Types de publication
Journal Article
Langues
eng
Pagination
4669-4675Informations de copyright
© 2021 Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.
Déclaration de conflit d'intérêts
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.
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