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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Abietanes / chemistry
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Abietanes / pharmacology
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Biological Products / chemistry*
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Carboxylic Acids / chemistry
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Carboxylic Acids / pharmacology
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Computational Biology / methods*
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Drug Discovery / methods
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Drug Evaluation, Preclinical / methods
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Hep G2 Cells
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Humans
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Indenes / chemistry
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Indenes / pharmacology*
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Ligands
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Phenanthrenes / chemistry
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Phenanthrenes / pharmacology
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Retinoid X Receptors / agonists
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Retinoid X Receptors / chemistry
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Retinoid X Receptors / metabolism*
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Sesquiterpenes / chemistry
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Sesquiterpenes / pharmacology*
Substances
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Abietanes
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Biological Products
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Carboxylic Acids
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Indenes
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Ligands
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Phenanthrenes
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Retinoid X Receptors
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Sesquiterpenes
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dehydroabietic acid
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isopimaric acid
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valerenic acid