title: 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.
authors.affiliation: Institute of Molecular Function Saitama Japan.
authors.forename: Motonori
authors.initials: M
authors.lastname: Tsuji
authors.affiliation: Japan Pharmaceutical Information Center Shibuya-ku Tokyo Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Shudo
authors.affiliation: Institute of Biomaterials and Bioengineering Tokyo Medical and Dental University Chiyoda-ku Japan.
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Kagechika
keywords: drug design; quantum mechanics; receptor subtype selectivity; retinoic acid receptors; retinoid X receptors; retinoids