摘要
目的探讨半枝莲-白花蛇舌草治疗胃癌的作用机制。方法通过化学信息学获得化学组分并构建成分数据集;基于OB和DL参数筛选活性成分;利用支持向量机与随机森林算法筛选作用靶点;分子对接法验证靶点;基于挖掘的数据构建有效成分-靶点、有效成分-靶点-功能网络。结果研究筛选出35个有效成分和64个靶点。其中重要靶点为AR、ESR1、CA2、PTPN1、PIM1和CDK2。功能分析显示关键靶点主要作用在钙信号、cGMP-PKG、雌激素和cAMP 4条信号通路上。结论半枝莲-白花蛇舌草的有效成分与其作用靶点形成互作网络,并调控关键信号通路来治疗胃癌。该研究体现了中药治疗肿瘤的多成分、多靶点与多尺度机制,有一定临床参考价值。
Objective To explore the multi-scale action mechanism of Scutellaria barbata and Hedyotis diffusa on the treatment of gastric cancer.Methods Firstly,the chemical components of Scutellaria barbata and Hedyotis diffusa were retrieved according to chemical informatics.Then,the active ingredients were screened based on the OB and DL parameters.Subsequently,the targets of active ingredients were fished out using the support vector machines and random forest algorithms.At the same time,employing the molecular docking approach,the active ingredients and corresponding targets were verified and screened.Finally,the effective ingredient-target,effective ingredient-target-functional network is constructed.Results In this study,a total of 35 active ingredients and 64 targets were screened.Among them,the most important targets are androgen receptor(AR),estrogen receptor(ESR1),carbonic anhydrase 2(CA2),non-receptor protein tyrosine phosphatase 1(PTPN1),serine/threonine acid protein kinase(PIM1)and cell division protein kinase 2(CDK2).The results of biological function enrichment analysis showed that these targets mainly act on the four signal pathways including calcium signal,cGMP-PKG,estrogen and cAMP signal pathways.Conclusion The active ingredients of Scutellaria barbata and Hedyotis diffusa formed the interaction network with their protein targets,and then regulated pivotal signal pathways to achieve the purpose of treating gastric cancer.Overall,this study reflects the multi-scale mechanism of traditional Chinese medicine with the character of multi-component,multi-target and multi-pathway in the treatment of tumors,providing a new idea for the clinical treatment of gastric cancer,and also a new method for the innovation and development of traditional Chinese medicine.
作者
徐缘
丁然
骞珊娜
冯杰
姚娟
王景辉
XU Yuan;DING Ran;QIAN Shanna;FENG Jie;YAO Juan;WANG Jinghui(College of Integrated Chinese and Western Medicine,Anhui University of Chinese Medicine,Hefei230012,China)
出处
《云南中医学院学报》
2021年第4期52-61,共10页
Journal of Yunnan University of Traditional Chinese Medicine
基金
国家自然科学基金(81904062)。
关键词
分子网络
半枝莲
白花蛇舌草
胃癌
作用机制
molecular network
Scutellaria barbata
Hedyotis diffusa
gastric cancer
mechanism of action
