Scheduled Seminars on 6/8/2012

Dr. Yongmei Pan at 11:00  Edit  Reschedule  Delete
Location: Conference room, 5th floor, Building 38A
Affiliation: Department of Pharmaceutical Sciences, College of Pharmacy, University of Maryland at Baltimore
Host: Yanli Wang

Identification of human pregnane X Receptor (PXR) and Constitutive Androstane Receptor (CAR) with integrated ligand- and structure-based molecular modeling
PXR and CAR are nuclear receptors that are important for drug metabolism by regulating transporters and enzymes that are involved in drug metabolism and disposition. Identification of their activators will be helpful in study of drug-drug interactions mediated by these receptors. According to recent reports about hCAR’s involvement in diabetes and obesity, identification of CAR modulators could be an alternative way for treatment of these metabolic disorders. Structure- and ligand-based molecular modeling combined with experimental tests has been applied in this study for identification of novel PXR and CAR modulators based on screening of commercial drug and compound databases. Structure Activity Relationship (SAR) models, such as Bayesian and pharmacophore models were established to characterize structural features of PXR and CAR modulators, and were used for virtual screening of compound databases. Virtual screening was also based on docking drugs to the crystal structures of ligand binding domain of PXR and CAR. A few drugs have been validated by experimental tests as novel PXR and CAR modulators via screening of CDD, SCUT, and Specs databases

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