2019-nCoV MPRO
COVID-19
MD simulation
boceprevir
molecular docking
Journal
Zeitschrift fur Naturforschung. C, Journal of biosciences
ISSN: 1865-7125
Titre abrégé: Z Naturforsch C J Biosci
Pays: Germany
ID NLM: 8912155
Informations de publication
Date de publication:
01 Jan 2024
01 Jan 2024
Historique:
received:
03
09
2023
accepted:
11
12
2023
medline:
29
12
2023
pubmed:
29
12
2023
entrez:
29
12
2023
Statut:
aheadofprint
Résumé
Boceprevir drug is a ketoamide serine protease inhibitor with a linear peptidomimetic structure that exhibits inhibition activity against 2019-nCoV main protease. This paper reports electronic properties of boceprevir and its molecular docking as well as molecular dynamics simulation analysis with protein receptor. For this, the equilibrium structure of boceprevir has been obtained by DFT at B3LYP and ωB97XD levels with 6-311+G(d,p) basis set in gas and water mediums. HOMO-LUMO and absorption spectrum analysis have been used to evaluate the boceprevir's toxicity and photosensitivity, respectively. Molecular docking simulation has been performed to test the binding affinity of boceprevir with 2019-nCoV M
Identifiants
pubmed: 38156366
pii: znc-2023-0117
doi: 10.1515/znc-2023-0117
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2023 Walter de Gruyter GmbH, Berlin/Boston.
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