Interaction of certain monoterpenoid hydrocarbons with the receptor binding domain of 2019 novel coronavirus (2019-nCoV), transmembrane serine protease 2 (TMPRSS2), cathepsin B, and cathepsin L (CatB/L) and their pharmacokinetic properties.
2019-nCoV
ACE2
TMPRSS2
cathepsin
docking
monoterpene
pharmacokinetic
Journal
Turkish journal of biology = Turk biyoloji dergisi
ISSN: 1303-6092
Titre abrégé: Turk J Biol
Pays: Turkey
ID NLM: 9434434
Informations de publication
Date de publication:
2020
2020
Historique:
entrez:
30
6
2020
pubmed:
1
7
2020
medline:
1
7
2020
Statut:
epublish
Résumé
As of June 2020, the coronavirus disease 19 (COVID-19) caused by the 2019 new type coronavirus (2019-nCoV) infected more than 7,000,000 people worldwide and caused the death of more than 400,000 people. The aim of this study was to investigate the molecular interactions between monoterpenoids and spike protein of 2019-nCoV together with the cellular proteases [transmembrane serine protease 2 (TMPRSS2), cathepsin B (CatB), and cathepsin L (CatL)]. As a result of the relative binding capacity index (RBCI) analysis, carvone was found to be the most effective molecule against all targets when binding energy and predicted (theoretical) IC50 data were evaluated together. It was found to exhibit drug-likeness property according to the Lipinski's rule-of-five. Carvone has also been determined to be able to cross the blood-brain barrier (BBB) effectively, not a substrate for P-glycoprotein (P-gp), not to inhibit any of the cytochrome P molecules, and to have no toxic effects even on liver cells. In addition, the LD50 dose of carvone in rats was 1.707 mol/kg. Due to its interaction profile with target proteins and excellent pharmacokinetic properties, it has been concluded that carvone can be considered as an alternative agent in drug development studies against 2019-nCoV.
Identifiants
pubmed: 32595360
doi: 10.3906/biy-2005-46
pmc: PMC7314502
doi:
Types de publication
Journal Article
Langues
eng
Pagination
242-264Informations de copyright
Copyright © 2020 The Author(s).
Déclaration de conflit d'intérêts
CONFLICT OF INTEREST: none declared
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