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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 11
BKCSDE 35(11)
November 20, 2014 

CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells
Gi Hyun Kwon, Sehyeon Cho, Jinsung Lee, Joo Mi Sohn, Joon Seok Byun, Kyung-Tae Lee, Jae Yeol Lee*
CoMSIA, 3D-QSAR, 3,4-Dihydroquinazoline, Human colon cancer
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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