文章基本信息

标题：A Computational Approach to Drug Discovery Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29)
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作者：Neni FRIMAYANTI ; Ihsan IKHTIARUDIN ; Rahma DONA 等
期刊名称：Walailak Journal of Science and Technology (WJST)
印刷版ISSN：2228-835X
出版年度：2020
卷号：17
期号：2
页码：64-74
语种：English
出版社：Institute of Research and Development, Walailak University.
摘要：A series of 46 chalcone derivative compounds with their inhibitory activity against colorectal cancer were used as data set for developing the quantitative structure activity relationship (QSAR). 2D QSAR and 3D QSAR models have been developed with high predictive ability with r2 and r2(CV) of 0.81 and 0.78, respectively. Results from the 2D and 3D quantitative structure activity relationship models indicate that electrostatic parameter enhanced bioactivity of the chalcone derivatives. Further, docking and molecular dynamic simulation was performed using 2wft PDB ID as the molecular target of colon cancer. Based on the docking, molecular dynamic, and biological assay, it is confirmed that compound 2, cpd 4, cpd 21, cpd 23, cpd 27, cpd 32, cpd 38, and cpd 39 show better activity (active) against colorectal cancer cells.
关键词：2D QSAR;3D QSAR;docking;molecular dynamic;pharmacophore;HT29