CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells 


Vol. 35,  No. 11, pp. 3181-3187, Nov.  2014
10.5012/bkcs.2014.35.11.3181


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  Abstract

A series of 3,4-dihydroquinazoline derivatives with anti-cancer activities against human colon cancer HT-29 cell were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular similarity indices analysis (CoMSIA) approaches. The most potent compound, BK10001 was used to align the molecules. As a result, the best prediction was obtained with CoMSIA combined electrostatic, hydrophobic, and hydrogen-bond acceptor fields (q2 = 0.648, r2 = 0.882). This model was validated by an external test set of six compounds giving satisfactory predictive r2 values of 0.879. This model would guide the design of potent 3,4-dihydroquinazoline derivatives as anti-cancer agent for the treatment of human colon cancer.

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  Cite this article

[IEEE Style]

G. H. Kwon, S. Cho, J. Lee, J. M. Sohn, J. S. Byun, K. Lee, J. Y. Lee, "CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells," Bulletin of the Korean Chemical Society, vol. 35, no. 11, pp. 3181-3187, 2014. DOI: 10.5012/bkcs.2014.35.11.3181.

[ACM Style]

Gi Hyun Kwon, Sehyeon Cho, Jinsung Lee, Joo Mi Sohn, Joon Seok Byun, Kyung-Tae Lee, and Jae Yeol Lee. 2014. CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells. Bulletin of the Korean Chemical Society, 35, 11, (2014), 3181-3187. DOI: 10.5012/bkcs.2014.35.11.3181.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949