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

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, Ashraf H. Abadi.

Journal Name: Medicinal Chemistry

Volume 8 , Issue 3 , 2012

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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.

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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Article Details

VOLUME: 8
ISSUE: 3
Year: 2012
Page: [372 - 383]
Pages: 12
DOI: 10.2174/157340612800786598
Price: $58

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