中药抗菌活性分布规律及影响因素挖掘研究

Study on the distribution law and influence factors of antibacterial activity of Chinese medicine

为解析中药抗菌活性分布规律和影响因素,采用数据挖掘和化学信息学方法对中国知网(CNKI)中关于中药抗菌的文献进行分析,结果检索出1687篇相关文献,整理出38851条数据,涉及1289种中药,发现具备抗菌活性的中药多为苦、寒、归肝经中药;三萜,黄酮以及香豆素类化合物占据显著优势,分子对接结果显示三萜类化合物与抗真菌靶点甾醇14α-脱甲基酶(cyp51)结合打分数值较高,提示其可能具备抗真菌作用,而黄酮和香豆素可能通过与β-内酰胺酶(ampC)结合,有望达到逆转细菌耐药性的目的;通过对含优势分子骨架的抗菌中药成分科属分布研究发现,具备黄酮骨架的化合物主要分布于豆科等;具备四环三萜骨架的化合物主要分布于百合科等。以上结果表明,具备抗菌活性中药在中药属性、成分分子结构,尤其是优势骨架及科属的分布上呈现一定的规律,为新的抗菌中药及其成分的活性筛选,尤其是为耐药菌的逆转研究和抗真菌创新药物的研发提供参考。

The purpose of this paper is to analyze the distribution law and influence factors of antibacterial activity of Chinese medicine(CM).A total of 1687 literatures about antibacterial activity of CMs were retrived from China National Knowledge Infrastructure(CNKI)and analyzed by data mining methods,and 38851 data were sorted out,involving 1289 kinds of CMs.It was found that most of the CMs with antibacterial activity have the properties of bitter flavor,cold nature and liver meridian tropism,and contain triterpenes,flavonoids and coumarins compounds.The results of molecular docking showed that the combination of triterpenoids with the antifungal target sterol 14α-demethylase(CYP51)was highly scored,while flavonoid and coumarin may combine withβ-lactamase(AmpC)to reverse bacterial resistance.According to the study on the family and genus distribution of components with dominant molecular skeleton from CMs with antibacterial activity,it was found that the compounds with flavonoid skeleton were mainly distributed in Leguminosae,and the compounds with tetracyclic triterpene skeleton were mainly distributed in Liliaceae,etc.The above results indicated that CMs with antibacterial activity exhibited certain rules in the properties of CM,molecular structure of components,especially in the dominant skeleton and the distribution of families,which provides references for the screening of new CMs and components with antibacterial activity,especially for the study on reversal of drug-resistant bacteria and the development of innovative anti-fungal drugs.