Virtual Screening of a Library of Naturally Occurring Anthraquinones for Potential Anti-Fouling Agents.
anthraquinones
anti-fouling
biofouling
citreorosein
emodin
in silico
marine
molecular docking
paints
pharmacophore
repurposing
virtual screening
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
19 Jan 2023
19 Jan 2023
Historique:
received:
19
11
2022
revised:
09
01
2023
accepted:
16
01
2023
entrez:
11
2
2023
pubmed:
12
2
2023
medline:
15
2
2023
Statut:
epublish
Résumé
Marine biofouling is the undesired accumulation of organic molecules, microorganisms, macroalgae, marine invertebrates, and their by-products on submerged surfaces. It is a serious challenge for marine vessels and the oil, gas, and renewable energy industries, as biofouling can cause economic losses for these industries. Natural products have been an abundant source of therapeutics since the start of civilisation. Their use as novel anti-fouling agents is a promising approach for replacing currently used, harmful anti-fouling agents. Anthraquinones (AQs) have been used for centuries in the food, pharmaceutical, cosmetics, and paint industries. Citreorosein and emodin are typical additives used in the anti-fouling paint industry to help improve the global problem of biofouling. This study is based on our previous study, in which we presented the promising activity of structurally related anthraquinone compounds against biofilm-forming marine bacteria. To help uncover the anti-fouling potential of other AQ-related structures, 2194 compounds from the COCONUT natural products database were analysed. Molecular docking analysis was performed to assess the binding strength of these compounds to the LuxP protein in
Identifiants
pubmed: 36770663
pii: molecules28030995
doi: 10.3390/molecules28030995
pmc: PMC9920117
pii:
doi:
Substances chimiques
Biological Products
0
Anthraquinones
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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