Quantitative structure-activity relationship of the curcumin-related compounds using various regression methods
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- 作者：Ardeshir Khazaeia ; ; Negin Sarmastia ; Jaber Yousefi Seyfb ; jabneg@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Cancer ; Curcumin ; QSAR ; Sphere exclusion ; MLR ; PLS ; PCR ; SW ; GA ; SA
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 March 2016
- 年：2016
- 卷：1108
- 期：Complete
- 页码：168-178
- 全文大小：573 K
文摘
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Quantitative structure activity relationship were used to study a series of novel curcumin-related compounds with inhibitory effect on prostate cancer PC-3 cells, pancreas cancer Panc-1 cells, and colon cancer HT-29 cells.
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Statistical criteria shown that the best regression and feature selection methods are multiple linear regression with stepwise (for PC-3 and Panc-1 cells) and principal component regression with stepwise (for HT-29 cells).
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6ChainCount, T_C_C_1, and T_O_O_7 are the most important descriptors that have the greatest effect.
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Modification of curcumin-related compounds can be done by the introduction of heteroatoms and distal heterocyclic aromatic rings in the chemical structure.