Drug Designing: Open Access
Open Access

QSAR model building and analysis of ADME properties: Understanding P-glycoprotein activity

International Conference and Exhibition on Computer Aided Drug Design & QSAR

October 29-31, 2012 DoubleTree by Hilton Chicago-North Shore, USA

Sookhee Ha

Scientific Tracks Abstracts: Drug Design

Abstract :

Membrane bound glygocprotein pumps in various species causes multidrug resistance (MDR). The most studied system among ABC transporters is mdr1a (P-glycoprotein) in human. P-glycoprotein (Pgp) transports a wide variety of structurally and functionally unrelated compound from the cell interior into the extracellular space. Therefore, increased attention has been focused on Pgp activity in pharmaceutical industry to understand the elimination and distribution of the drugs and to design the compounds that are not Pgp substrates. The objectives of molecular modeling are three fold: 1) understand the data that generated from the Pgp related experiment therefore shed some light on the mechanism action of the protein. 2) predict the susceptibility of the compounds binding to Pgp. 3) suggest any functional groups and physicochmeical parameters to decrease the susceptibility of the compounds binding to pgp during the course of optimization of the compound. The presentation will focus on these points.

Biography :

Sookhee Ha has received her Ph.D degree from Boston University and completed postdoctoral studies from Cornell and Harvard University in computational chemistry. Currently, Sookhee is working at Merck as a senior research fellow in global structural chemistry department. She's been involved in cardiovascular and metabolic disease projects.