Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics.

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.

SUBMITTER: Tsuji M 

PROVIDER: S-EPMC5337894 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature