Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives

Article abstract of DOI:10.1016/S0968-0896(98)80019-9

In this study a series of 3-arylisoquinoline derivatives were synthesized and cytotoxicity against human melanoma tumor cell evaluated, and a three dimensional quantitative structure-activity relationship was investigated using the comparative molecular field analysis (CoMFA). The results suggested that the electrostatic, steric and hydrophobic factors of 3-arylisoquinolines were strongly correlated with the antitumor activity. Considerable predictive ability (cross-validated r² as high as 0.721) was obtained through CoMFA. Copyright (C) 1998 Elsevier Science Ltd.