Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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A CoMFA Study of Quinazoline-based Anticancer Agents

  • Balupuri, Anand (Department of Biomedical Science, Colleage of Medicine, Chosun University) ;
  • Balasubramanian, Pavithra K. (Department of Biomedical Science, Colleage of Medicine, Chosun University) ;
  • Cho, Seung Joo (Department of Biomedical Science, Colleage of Medicine, Chosun University)
  • Received : 2015.06.30
  • Accepted : 2015.09.25
  • Published : 2015.09.30
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Abstract

Cancer has emerged as one of the leading cause of deaths worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of quinazoline-based anticancer agents. Purpose of the study is to understand the structural basis for their inhibitory activity. Comparative molecular field analysis (CoMFA) technique was employed to develop 3D-QSAR model. Ligand-based alignment scheme was used to generate a reliable CoMFA model. The model produced statistically significant results with a cross-validated correlation coefficient ($q^2$) of 0.589 and a non-cross-validated correlation coefficient ($r^2$) of 0.928. Model was further validated by bootstrapping and progressive scrambling analysis. This study could assist in the design of novel and more potent anticancer agents.

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