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Pure Appl. Chem., 2004, Vol. 76, No. 5, pp. 997-1005

Development of modulators of multidrug resistance: A pharmacoinformatic approach

G. F. Ecker and Peter Chiba

Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090 Wien, Austria; Department of Medical Chemistry, Medical University of Vienna, Waehringer Strasse 10, 1090 Wien, Austria

Abstract: Inhibition of drug efflux pumps such as P-glycoprotein represents a versatile approach for overcoming multidrug resistance in tumor therapy. Although numerous compounds have been identified as being able to inhibit P-glycoprotein, only little is known on the molecular basis of the drug–protein interaction. This article gives an overview of the different pharmacoinformatic approaches we used to develop new propafenone-type modulators of P-glycoprotein. These include 2D-and 3D-QSAR studies, artificial neural networks, and photoaffinity labeling studies.