3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA)

Abstract

A comparative molecular similarity indices analysis (CoMSIA) of a set of 42 3,4-dihydroquinazolines have been performed to find out the pharmacophore elements for T-type calcium channel blocking activity. The most potent compound, 33 (KYS05090) was used to align the molecules. As a result, we obtained 3D QSAR model which provided good predictivity for the training set (q(2)=0.642, r(2)=0.874) and the test set (r(pred)(2)=0.884). This model would guide the design of new chemical entities potentially having high potency.