黄连中抗肿瘤生物碱的计算机虚拟筛选研究  

The computer virtual screening of anti-tumor alkaloids in Coptidis rhizome

作　　者：刘新桥[1] 王静[1] 袁桥玉[2] 宋炜 胡贝 李竣[1] LIU Xinqiao;WANG Jing;YUAN Qiaoyu;SONG Wei;HU Bei;LI Jun(College of Pharmacy, South-Central University for Nationalities, Wuhan 430074, China;School of Bioengineering,Wuhan Polytechnic, Wuhan 430074, China)

机构地区：[1]中南民族大学药学院,武汉430074 [2]武汉职业技术学院生物工程学院,武汉430074

出　　处：《中南民族大学学报（自然科学版）》2020年第2期157-163,共7页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家重点研发计划项目(2017YFC1701004,2018YFC1708004)。

摘　　要：运用计算机辅助药物设计寻找黄连抗肿瘤生物碱成分.以“黄连”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肿瘤作用明确的17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,其中非洲防己碱、巴马亭、N-反式-阿魏酰酪胺具有多靶标活性;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.To find the active alkaloids of anti-tumor Coptidis rhizome using computer aided drug design.Using“Coptidis rhizome”as keyword,search the alkaloid chemical constituents in the TCMSP database and download the corresponding compound structure from the Pubchem database;the 17 tumor related proteins three-dimensional structure were downloaded in protein database,then the protein preparing tool of Sybyl software were used to determine the active area.The Surflex-dock module was used to match the small molecules of Coptidis rhizome with target proteins.The binding force of the best protein complexes were analyzed using Discovery Studio software.The nine active compounds were screened out with at least one targets,Columbamine,Palmatine and Moupinamide had multiple targets.Hydrogen bond and the hydrophobic interactions played an importantrole in their respective docking.

关 键 词：抗肿瘤 黄连 计算机辅助药物设计 分子对接 多靶点 

分 类 号：O692[理学—化学] Q946.88[生物学—植物学]