QSAR Study on Hetaryl Imidazoles: A Novel Dual Inhibitor of VEGF Receptors I and II

Asha      Patel; C.      Karthikeyan; N.S.H.N.      Moorthy; P.      Trivedi

doi:10.2174/157340610791208736

Abstract

A series of hetaryl imidazoles with VEGF receptors I and II inhibitory activities was subjected to QSAR analysis employing molecular descriptors calculated using QSAR software Dragon. Quantitative models of good statistical significance were formulated for both the activities through stepwise multiple linear regression using the method of least squares and the generated models were evaluated for predictive ability employing cross validation procedure following a leave-one-out scheme. The interpretation of the QSAR models indicated that VEGF receptor II inhibitory activity of the title compounds is influenced by the number of hydrogen acceptor atoms and benzyl groups in the molecule whereas VEGF receptor I inhibitory activity is influenced by benzyl and aromatic functionalities and dipoles in the molecule. Furthermore, the QSAR model derived for Model for VEGF receptor II (cell based ELISA) inhibitory activity highlighted that electron withdrawing groups are beneficial and lipophilic moieties are detrimental to the activity.

Keywords: Hetaryl imidazoles, QSAR, VEGF receptor inhibitors, Dragon software

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