红毛七中生物碱类成分抗炎活性的虚拟筛选  

Virtual Screening of Anti-inflammatory Activity of Alkaloids from Rhizoma Polygonati

作　　者：袁桥玉[1] Yuan Qiaoyu(Wuhan Polytechnic,Wuhan 430074,China)

机构地区：[1]武汉职业技术学院生物工程学院,湖北武汉430074

出　　处：《武汉职业技术学院学报》2021年第6期100-105,共6页Journal of Wuhan Polytechnic

基　　金：2020年武汉职业技术学院校级重点项目“基于P38MAPK信号通路的红毛七抗炎活性成分研究”(项目编号:2020YK041)。

摘　　要：运用计算机辅助药物设计寻找红毛七抗炎生物碱类活性成分。以“红毛七”为关键词,在TCMSP数据库中搜索生物碱类化学成分,从Pubchem数据库下载相应化合物结构;再从蛋白质数据库中下载与抗炎作用明确的7个靶点蛋白,采用Sybyl软件中蛋白质预处理工具确定活性区域,应用Surflex-dock模块对小分子与靶蛋白进行分子对接,通过Total Score打分函数筛选出活性成分,采用Discovery Studio、Pymol软件分析结合最好的蛋白复合体的相互作用力。筛选出具有较好结合活性的化合物9个,其中Caulophyllumine A、(+)-reticuline、Magnolamide、caulophylline A、caulophylline B具有多靶标活性;蛋白复合体的分析结果显示氢键、疏水作用力在对接中发挥着重要作用。为中药红毛七抗炎活性成分的研究提供了参考,也为中药多靶点作用的研究提供了理论依据。Computer-aided drug design is used to find the anti-inflammatory alkaloid active ingredients of Rhizoma Polygonatii.Using“Hongmaoqi”as a keyword,first search for alkaloids in the TCMSP database,and download the corresponding compound structure from the Pubchem database.Then download 7 target proteins with clear anti-inflammatory effects from the protein database,use the protein preprocessing tool in Sybyl software to determine the active area,apply the Surfflex-dock module to molecular docking of small molecules and target proteins,and screen by TotalScore scoring function To extract the active ingredients,use Discovery Studio and Pymol software to analyze the interaction force of the protein complex with the best binding.9 compounds with good binding activity were screened out,among which Caulophyllumine A,(+)-reticuline,Magnolamide,caulophylline A,and caulophylline B have multi-target activity.The analysis results of protein complexes show that hydrogen bonds and hydrophobic forces play an important role in docking.This provides a reference for the research on the anti-inflammatory active ingredients of the traditional Chinese medicine Hongmaoqi,and also provides a theoretical basis for the research on the multi-target effects of traditional Chinese medicine.

关 键 词：红毛七 生物碱 抗炎 分子对接 多靶点 

分 类 号：R284.1[医药卫生—中药学]