CoMFA and CoMSIA Studies of 1,2-dihydropyridine Derivatives as Anticancer Agents

Taking advantage of our in-house experimental data on 3-cyano-2-imino-1, 2-dihydropyridine and 3-cyano-2-oxo-1,2-dihydropyridine derivatives as inhibitors of the growth of the human IIT-29 colon adenocarcinoma tumor cell line, we have established a highly significant CoMFA and CoMSIA models (q(2) (cv) =0.70/0.639). The models were investigated to assure their stability and predictivity (r(2) (pred)= 0.65/0.61) and successfully applied to design two new potential cell growth inhibitory agents with IC(50)s in the submicromolar range.