Department of Beauty Science, Chien-Kuo Technology University, Changhua 500, Taiwan.
Comput Biol Med. 2011 Jul;41(7):506-11. doi: 10.1016/j.compbiomed.2011.04.016. Epub 2011 May 17.
This paper presents grey structure activity relationship analysis for phenolic acid phenethyl esters from the bioactivity on oral cancer SAS, OEC-M1 and human breast cancer MCF-7. First of all, 14 compounds of phenolic acid phenethyl esters are synthesized, while the bioactivity (cytotoxicity) on the cancer cells SAS, OEC-M1, MCF-7 is tested. Next, the relationship weighting of functional groups of phenolic acid phenethyl esters is found by applying the grey GM(0, N) model on the measured data. Moreover, evident structure activity relationships are established to rule the biological effect of such compounds, e.g., the most important functional group affecting the cytotoxicity on the cancer cells is found. It is interesting that the analyzed result is consistent with the actual circumstance. In comparison with traditional methods, this paper using grey theory indicates more characteristic information about the structure activity relationships of phenolic acid phenethyl esters while using fewer data samples.
本文通过对口腔癌细胞 SAS、OEC-M1 和人乳腺癌 MCF-7 的生物活性，进行了苯丙酸苯乙酯的灰色结构活性关系分析。首先，合成了 14 种苯丙酸苯乙酯化合物，同时测试了它们对癌细胞 SAS、OEC-M1、MCF-7 的生物活性（细胞毒性）。接下来，通过对实测数据应用灰色 GM(0, N)模型，找到了苯丙酸苯乙酯功能基团的关系权重。此外，建立了明显的结构活性关系，以确定此类化合物的生物效应，例如，发现了影响癌细胞细胞毒性的最重要的功能基团。有趣的是，分析结果与实际情况一致。与传统方法相比，本文使用灰色理论在使用较少数据样本的情况下，表明了苯丙酸苯乙酯结构活性关系更具特征性的信息。
