Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition

The distinct inhibitory effects against CYP2D6 enzyme of the stereoisomers quinidine and quinine were investigated in this work by employing various methods, including the comparative molecular field analysis (CoMFA), the comparative molecular similarity indices analysis (CoMSIA), the molecular electrostatic potential (MEP) analysis and the docking method. Several 3D-QSAR models with proper reliability were well established, with a CoMFA model with steric and electrostatic fields exhibiting 0.67, 0.99 and 0.88 of q2, r2 and rpred2, respectively, a CoMSIA model with steric, electrostatic and H-bond acceptor fields displaying 0.72, 0.97 and 0.84 of q2, r2 and rpred2, respectively.

 

Chunzhi Aia, Yan Li, Yonghua Wang, Yadong Chen, Ling Yang
February 1, 2009
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