摘要
目的:采用化学信息学方法,分析中药化学成分分子结构特征与其抗菌活性的构效关系。方法:采用Cytoscape和ChemViz计算中药化学成分与目前临床使用的抗菌药物的二维化学结构相似度以及表征细胞渗透性的拓扑参数TPSA(To-pological Polar Surface Area,拓扑分子极性表面积)。继而计算8大类中药化学成分与已知抗菌药物的整体化学结构相似程度。结果:相比其他类别的中药化学成分,黄酮类化合物表现出与现有抗菌药物较好的结构相似度,适宜的细胞渗透性。结合其较好的药物安全性特点,提示这类化合物可作为进一步合成抗菌药物的优选先导化合物骨架结构来源。结论:化学信息学的应用有助于探究中药化学成分分子结构特征与其抗菌活性的构效关系,寻找合适的抗菌药物先导化合物骨架结构。
Objective： The structure-activity relationship between traditional Chinese medicine （TCM） compounds and anti- bacterial activity was studied by chemoinformatics approach. Method： Cytoscape and its plug-in ChemViz were applied to compute the 2D chemical structure similarity and topological parameter TPSA （topological molecular polar surface area）, which measures cell per- meability of chemicals, between TCM compounds and clinical antibacterials. The overall degree of structure similarity was then calcu- lated and represented by E-value for the eight categories of TCM compounds and the known antibacterials. Result ： Our results indica- ted that flavonoids showed good structural similarity with antibacterials and appropriate cell permeability, compared with those of the TCM compounds of the other categories. As flavonoids were featured by good drug safety, it suggested that they can be regarded as the preferred lead compounds skeleton structure source for further antibacterials synthesis. Conclusion： The application of chemoinformat- ics helps explore the structure-activity relationship between TCM compounds and the antibacterial activity and search for suitable anti- bacterial lead compounds skeleton structure source.
出处
《中国中药杂志》
CAS
CSCD
北大核心
2013年第5期777-780,共4页
China Journal of Chinese Materia Medica
关键词
中药化学成分
抗菌活性
化合物结构相似度
化学信息学
traditional Chinese medicine compounds
antibacterial activity
chemical structure similarity
chemoinformatics
