Zhang Kun, Li Yan, Zhang Zhuo-Ran, Guan Wen-Hui, Pu Yan-Chun
Department of Pharmacy, Fourth Affiliated Hospital of Harbin Medical University, Harbin 150001, China.
Zhongguo Zhong Yao Za Zhi. 2013 Mar;38(5):777-80.
The structure-activity relationship between traditional Chinese medicine (TCM) compounds and antibacterial activity was studied by chemoinformatics approach.
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 permeability of chemicals, between TCM compounds and clinical antibacterials. The overall degree of structure similarity was then calculated and represented by E-value for the eight categories of TCM compounds and the known antibacterials.
Our results indicated 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.
The application of chemoinformatics helps explore the structure-activity relationship between TCM compounds and the antibacterial activity and search for suitable antibacterial lead compounds skeleton structure source.
采用化学信息学方法研究中药化合物与抗菌活性之间的构效关系。
应用Cytoscape及其插件ChemViz计算中药化合物与临床抗菌药物之间的二维化学结构相似性以及拓扑参数TPSA（拓扑分子极性表面积，用于衡量化学物质的细胞通透性）。然后计算八类中药化合物与已知抗菌药物的总体结构相似程度，并用E值表示。
我们的结果表明，与其他类别的中药化合物相比，黄酮类化合物与抗菌药物表现出良好的结构相似性和适当的细胞通透性。由于黄酮类化合物具有良好的药物安全性，这表明它们可被视为进一步合成抗菌药物的首选先导化合物骨架结构来源。
化学信息学的应用有助于探索中药化合物与抗菌活性之间的构效关系，并寻找合适的抗菌先导化合物骨架结构来源。
