刘新桥 王静 袁桥玉 宋炜 胡贝 李竣.黄连中抗肿瘤生物碱的计算机虚拟筛选研究[J].中南民族大学学报自然科学版,2020,39(2):157-163
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
  
DOI:10.12130/znmdzk.20200209
中文关键词: 抗肿瘤  黄连  计算机辅助药物设计  分子对接  多靶点
英文关键词: anti-cancer  Coptidis rhizome  computer aided drug design  molecular docking  multi-target
基金项目:国家重点研发计划项目(2017YFC1701004,2018YFC1708004)
作者单位
刘新桥 王静 袁桥玉 宋炜 胡贝 李竣 1 中南民族大学药学院武汉4300742 武汉职业技术学院生物工程学院武汉430074 
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中文摘要:
      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、?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.
英文摘要:
      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 for their strong interactions 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.
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