Natural products (NPs) are progressively recognized as invaluable source of pharmacological tools and lead structures. To enable NP-inspired retinoid X receptor (RXR) modulator design, three novel RXR-targeting NPs were computationally identified. Among them, valerenic acid was found to be selective for RXRβ, rendering it a unique pharmacological tool compound. The NPs then served as templates for automated, ligand-based de novo design of innovative, easily accessible mimetics that inherited the biological activities of their natural templates.

Merk, D., Grisoni, F., Friedrich, L., Gelzinyte, E., Schneider, G. (2018). Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. JOURNAL OF MEDICINAL CHEMISTRY, 61(12), 5442-5447 [10.1021/acs.jmedchem.8b00494].

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics

Grisoni, F;
2018

Abstract

Natural products (NPs) are progressively recognized as invaluable source of pharmacological tools and lead structures. To enable NP-inspired retinoid X receptor (RXR) modulator design, three novel RXR-targeting NPs were computationally identified. Among them, valerenic acid was found to be selective for RXRβ, rendering it a unique pharmacological tool compound. The NPs then served as templates for automated, ligand-based de novo design of innovative, easily accessible mimetics that inherited the biological activities of their natural templates.
Articolo in rivista - Articolo scientifico
Retinoid X receptor, natural products, chemoinformatics, drug discovery
English
2018
61
12
5442
5447
reserved
Merk, D., Grisoni, F., Friedrich, L., Gelzinyte, E., Schneider, G. (2018). Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. JOURNAL OF MEDICINAL CHEMISTRY, 61(12), 5442-5447 [10.1021/acs.jmedchem.8b00494].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/199820
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