Identifying the Receptor Subtype Selectivity of Retinoid X and Retinoic Acid Receptors Via Quantum Mechanics.
FEBS open bio(2017)
Abstract
Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand-binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.
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Key words
drug design,quantum mechanics,receptor subtype selectivity,retinoic acid receptors,retinoid X receptors,retinoids
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