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

Ismail      Salama; Mohamed      A. O. Abdel-Fattah; Marwa      S. Hany; Shaimaa      A. El-Sharif; Mahmoud      A. M. El-Naggar; Rasha      M. H. Rashied; Gary      A. Piazza; Ashraf      H. Abadi

Abstract

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.

Keywords: 3D-QSAR, CoMFA/CoMSIA model, 3-cyano-2-imino-1, 2-dihydropyridine, 3-cyano-2-oxo-1, 2-dihydropyridine, antidepressant, angiogenesis, adenocarcinoma, dihydropyridine, adenocarcinoma, submicromolar

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Medicinal Chemistry

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

Volume: 8 Issue: 3

Author(s): Ismail Salama, Mohamed A. O. Abdel-Fattah, Marwa S. Hany, Shaimaa A. El-Sharif, Mahmoud A. M. El-Naggar, Rasha M. H. Rashied, Gary A. Piazza and Ashraf H. Abadi

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Abstract: 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.

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Salama Ismail, A. O. Abdel-Fattah Mohamed, S. Hany Marwa, A. El-Sharif Shaimaa, A. M. El-Naggar Mahmoud, M. H. Rashied Rasha, A. Piazza Gary and H. Abadi Ashraf, CoMFA and CoMSIA Studies of 1,2-dihydropyridine Derivatives as Anticancer Agents, Medicinal Chemistry 2012; 8(3) . https://dx.doi.org/10.2174/157340612800786598