Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction.
SEA
SuperPred
SwissTargetPrediction
dihydrochalcones
in silico target prediction
polypharmacology
virtual screening
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
26 Sep 2020
26 Sep 2020
Historique:
received:
01
09
2020
revised:
19
09
2020
accepted:
21
09
2020
entrez:
30
9
2020
pubmed:
1
10
2020
medline:
26
2
2021
Statut:
epublish
Résumé
Natural products comprise a rich reservoir for innovative drug leads and are a constant source of bioactive compounds. To find pharmacological targets for new or already known natural products using modern computer-aided methods is a current endeavor in drug discovery. Nature's treasures, however, could be used more effectively. Yet, reliable pipelines for the large-scale target prediction of natural products are still rare. We developed an in silico workflow consisting of four independent, stand-alone target prediction tools and evaluated its performance on dihydrochalcones (DHCs)-a well-known class of natural products. Thereby, we revealed four previously unreported protein targets for DHCs, namely 5-lipoxygenase, cyclooxygenase-1, 17β-hydroxysteroid dehydrogenase 3, and aldo-keto reductase 1C3. Moreover, we provide a thorough strategy on how to perform computational target predictions and guidance on using the respective tools.
Identifiants
pubmed: 32993084
pii: ijms21197102
doi: 10.3390/ijms21197102
pmc: PMC7582679
pii:
doi:
Substances chimiques
Biological Products
0
Enzyme Inhibitors
0
Oxidoreductases
EC 1.-
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : GECT Euregio Tirol-Südtirol-Trentino
ID : IPN55
Organisme : Austrian Science Fund
ID : T-942
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