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http://dx.doi.org/10.13160/ricns.2015.8.3.214

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)
Publication Information
Journal of Integrative Natural Science / v.8, no.3, 2015 , pp. 214-220 More about this Journal
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.
Keywords
Cancer; Quinazoline-based Anticancer agents; 3D-QSAR; CoMFA;
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