Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction.
Cast your vote
You can rate an item by clicking the amount of stars they wish to award to this item.
When enough users have cast their vote on this item, the average rating will also be shown.
Your vote was cast
Thank you for your feedback
Thank you for your feedback
Rodríguez Castaño, Patricia
Inderbinen, Silvia G
Hartmann, Rolf W
Pandey, Amit V
MetadataShow full item record
AbstractNatural 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.
CitationInt J Mol Sci. 2020 Sep 26;21(19):7102. doi: 10.3390/ijms21197102.
AffiliationHIPS, Helmholtz-Institut für Pharmazeutische Forschung Saarland, Universitätscampus E8.1 66123 Saarbrücken, Germany.
The following license files are associated with this item:
- Creative Commons
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-ShareAlike 4.0 International
- In Silico Identification and In Vitro Evaluation of Natural Inhibitors of Leishmania major Pteridine Reductase I.
- Authors: Herrmann FC, Sivakumar N, Jose J, Costi MP, Pozzi C, Schmidt TJ
- Issue date: 2017 Dec 6
- In silico identification and evaluation of new Trypanosoma cruzi trypanothione reductase (TcTR) inhibitors obtained from natural products database of the Bahia semi-arid region (NatProDB).
- Authors: da Paixão VG, Pita SSDR
- Issue date: 2019 Apr
- Combining ligand- and structure-based in silico methods for the identification of natural product-based inhibitors of Akt1.
- Authors: Mahajan P, Wadhwa B, Barik MR, Malik F, Nargotra A
- Issue date: 2020 Feb
- Discovery of new inhibitors of aldo-keto reductase 1C1 by structure-based virtual screening.
- Authors: Brozic P, Turk S, Lanisnik Rizner T, Gobec S
- Issue date: 2009 Mar 25
- In-silico analyses of natural products on leishmania enzyme targets.
- Authors: Scotti L, Ishiki H, Mendonça Júnior FJ, Da Silva MS, Scotti MT
- Issue date: 2015