3D-pharmacophore model for RXR(gamma) agonists.
Three-dimensional pharmacophore models were generated for retinoid X receptor (RXR(gamma)) agonists using quantitative approach (CATALYST HypoRefine). One optimal pharmacophore model for selective RXR(gamma) agonists was determined through careful validation processes. The best quantitative model (Hypo-1) had five features and five excluded volumes: three hydrophobic aliphatic groups (HAL1, HAL2, and HAL3), one hydrophobic aromatic ring (HAR), and one hydrogen bond acceptor (HBA). The model was validated using a wide range of test molecules. It could predict agonist activity and identify highly potent molecules. The present results are valuable to discover and develop specific RXR(gamma) agonists with desired biological activities.
Dong
Aiguo
A
Tianjin University, Nankai District, PR China. dongaiguo06@yahoo.com.cn
Wei
Jing
J
Gao
Qingzhi
Q
D003198:Computer Simulation; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D009480:Neuropharmacology / Q000379:methods*; D011237:Predictive Value of Tests; D047491:Retinoid X Receptor gamma / Q000819:agonists*; D012984:Software
D047491:Retinoid X Receptor gamma