Comparison of QSAR methods (CoMFA, CoMSIA, HQSAR) of anticancer 1-N-substituted imidazoquinoiine-4,9-dione derivatives

Abstract

Comparison studies of the Quantitative Structure Activity Relationship (QSAR) methods with new imidazo-quinolinedione derivatives were conducted using Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), and the Hologram Quantitative Structure Activity Relationship (HQSAR). When the CoMFA crossvalidation value. q(2), was 0.625, the Pearson correlation coefficient, r(2), was 0.973. In CoMSIA, q(2) was 0.52 and r(2) was 0.979. In the HQSAR, q(2) was 0.501 and r(2) was 0.924. The best result was obtained using the CoMSIA method according to a comparison of the calculated values with the real in vitro cytotoxic activities against human ovarian cancer cell lines.