Propafenone-type inhibitor

Kaiser D, Bohl M, Kopp S, Chiba P, Ecker GF. A Volsurf model of propafenone-type inhibitors of P-glycoprotein for in silico screening of the Leadquest compound library. Drugs Future 2004 29 (Suppl A) 119. 

Figure 7.7 Summa of the results of structure-activity relationship studies on propafenone-type inhibitors of P-gp.

We used a CATALYST model based on propafenone-type inhibitors for an in silica approach to identify new inhibitors of P-gp. The training set consisted of 27 propafenone-type inhibitors of daunorubicin efflux, and the model derived included one H-bond acceptor, two aromatic features, one hydrophobic area, and one positively charged group (Figure 7.8). The model was validated with additional 81... 

Klepsch F, Chiba P, Ecker GE (2011) Exhaustive sampling of docking poses reveals binding hypotheses for propafenone type inhibitors of P-Glycoprotein. PLoS Comput Biol 7(5) el002036... 

Figure 7.8 Pharmacophore model for propafenone-type P-glycoprotein inhibitors. Blue aromatic green hydrophobic brown H-bond acceptor red positively ionizable.

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