Mini Review on Molecular Modeling of P-Glycoprotein (Pgp)

Sookhee   N.   Ha; Jerome      Hochman; Robert   P.   Sheridan

Abstract

Membrane bound P-glycoprotein (Pgp) acts as an active transport pump. It plays a major role as a cause of multidrug resistance (MDR) and acts as a component of the blood-brain barrier. Pgp transports a wide variety of structurally unrelated compound from the cell interior into the extracellular space. Recent molecular modeling efforts, mostly in homology modeling and QSAR studies, have brought some understanding to the interactions between the protein and the drugs at the atomic level. We review the recent developments from the point of view of methodology.

Keywords: multidrug resistance, nucleotide binding domain, QSAR methods, transmembrane regions, ATP hydrolysis

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