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

摘要

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 HT-29 colon adenocarcinoma tumor cell line, we have established a highly significant CoMFA and CoMSIA models (q2 cv =0.70/0.639). The models were investigated to assure their stability and predictivity (r2 pred= 0.65/0.61) and successfully applied to design two new potential cell growth inhibitory agents with IC50s in the submicromolar range.