Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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CoMSIA 3D-QSAR Analysis of 3,4-Dihydroquinazoline Derivatives Against Human Colon Cancer HT-29 Cells

  • Kwon, Gi Hyun (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University) ;
  • Cho, Sehyeon (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University) ;
  • Lee, Jinsung (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University) ;
  • Sohn, Joo Mi (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University) ;
  • Byun, Joon Seok (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University) ;
  • Lee, Kyung-Tae (Department of Life and Nanopharmaceutical Science, Kyung Hee University) ;
  • Lee, Jae Yeol (Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University)
  • Received : 2014.05.12
  • Accepted : 2014.07.02
  • Published : 2014.11.20
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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 ($q^2=0.648$, $r^2=0.882$). This model was validated by an external test set of six compounds giving satisfactory predictive $r^2$ 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.

Keywords

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