摘要
目的:木犀草素、槲皮素、儿茶素、表儿茶素是人面子叶中主要的黄酮成分,研究显示人面子具有抗菌活性,利用Autodock软件,模拟并预测黄酮成分的抗菌作用靶点。方法:采用中医药化学数据库和Autodock 4.2软件进行分子对接。结果:模拟分析得出木犀草素、槲皮素、儿茶素、表儿茶素与青霉素结合蛋白3、青霉素结合蛋白5、DNA聚合酶的对接结果及其功能区域的相互作用关系。结论:木犀草素是人面子叶中潜在活性成分,青霉素结合蛋白5和DNA聚合酶是人面子叶中黄酮成分抗菌的潜在靶点。本研究预测了人面子叶的抗菌作用靶点,为探索其抗菌机制奠定了基础,也为以木犀草素为先导化合物开发新型药物提供了理论基础。
OBJECTIVE： Luteolin,Cianidanol,Quercetin,PBP-3（ 4bjp） were the major flavonoids from the leaves of Dracontomelon dao. It was reported that Dracontomelon dao had antibacterial activity. Autodock software wasadopted to simulate and predict the target points of the antibacterial activity of flavonoids. METHODS： Chinese medicine chemistry database and Autodock 4. 2 software were used for the molecular docking. RESULTS： The simulation analysis showed the correlation of docking results and functional area betwwen Luteolin,Cianidanol,Quercetin,L-Epicatechin and PBP-3,PBP-5,DNA polymerase. CONCLUSIONS： Luteolin is the potential active component in Dracontomelon dao. PBP-5 and DNA polymerase are the potential targets for the antibacterial activity of flavonoids from the leaves of Dracontomelon dao. In this study,antibacterial targets was predicted by Autodock softwave which lays the foundation for exploring the antibacterial mechanism and provide theory basis for the development of new drugs with luteolin as lead compounds.
出处
《中国医院用药评价与分析》
2016年第10期1303-1307,共5页
Evaluation and Analysis of Drug-use in Hospitals of China
基金
国家重大新药创制专项(No.2015ZX09J15102-004)
国家自然科学基金资助项目(No.81342571)
作者简介
在读硕士研究生。研究方向：中药质量控制、计算机辅助药物设计。E—mail：liyang0838@qq．com
通信作者：主任医师，博士，研究员。研究方向：中药药理学。E—mail：zhaoy12855@126．COm
