Design and Optimisation of Novel Efflux Pump Inhibitors Using P-Glycoprotein as a Target

Abstract

This project utilised Verapamil as a lead molecule for iterative design of novel anti-cancer drugs with the potential to inhibit P-Glycoprotein (P-gp), a target which is overexpressed in malignant cells. The protein data bank crystallographic deposition 4M2S, describing the bound co-ordinates of P-gp bound to the small antagonist molecule QZ59-RRR, was used as a template for this study. Two drug design approaches were employed-de novo design and virtual screening (VS). For the former, the SYBYL