In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA).
BEAR
cannabinoids
docking
drug repurposing
ligand-based virtual screening
molecular modelling
natural products
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
15 Jul 2019
15 Jul 2019
Historique:
received:
25
06
2019
revised:
08
07
2019
accepted:
13
07
2019
entrez:
18
7
2019
pubmed:
18
7
2019
medline:
19
12
2019
Statut:
epublish
Résumé
Cannabigerol (CBG) and cannabichromene (CBC) are non-psychoactive cannabinoids that have raised increasing interest in recent years. These compounds exhibit good tolerability and low toxicity, representing promising candidates for drug repositioning. To identify novel potential therapeutic targets for CBG and CBC, an integrated ligand-based and structure-based study was performed. The results of the analysis led to the identification of CBG as a low micromolar inhibitor of the Enoyl acyl carrier protein (ACP) reductase (InhA) enzyme.
Identifiants
pubmed: 31311157
pii: molecules24142567
doi: 10.3390/molecules24142567
pmc: PMC6680637
pii:
doi:
Substances chimiques
Cannabinoids
0
Enzyme Inhibitors
0
inhibin-alpha subunit
0
Inhibins
57285-09-3
cannabigerol
J1K406072N
cannabichromene
K4497H250W
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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