抗耐甲氧西林金黄色葡萄球菌的中药化学成分虚拟筛选
投稿时间:2019-06-11     点此下载全文
引用本文:雷蕾,杨策,亢力,邢雁辉,武红莉,王忠.抗耐甲氧西林金黄色葡萄球菌的中药化学成分虚拟筛选[J].中国现代中药,2020,22(1):35-40
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作者中文名作者英文名单位中文名单位英文名E-Mail
雷蕾 LEI Lei 中国中医科学院 中医药信息研究所,北京100700 Institute of Information on Traditional Chinese Medicine,Academy of Chinese Medicine Sciences,Beijing 100700,China  
杨策 YANG Ce 中国中医科学院 中医药信息研究所,北京100700 Institute of Information on Traditional Chinese Medicine,Academy of Chinese Medicine Sciences,Beijing 100700,China  
亢力 KANG Li 中国中医科学院 中医药信息研究所,北京100700 Institute of Information on Traditional Chinese Medicine,Academy of Chinese Medicine Sciences,Beijing 100700,China  
邢雁辉 XING Yan-hui 中国中医科学院 中医药信息研究所,北京100700 Institute of Information on Traditional Chinese Medicine,Academy of Chinese Medicine Sciences,Beijing 100700,China  
武红莉 WU Hong-li 中国中医科学院 中医临床基础医学研究所,北京100700 Institute of Basic Research in Clinical Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China  
王忠 WANG Zhong 中国中医科学院 中医临床基础医学研究所,北京100700 Institute of Basic Research in Clinical Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China 王忠,研究员,研究方向:中药临床药理及疗效评价;E-mail:zhonw@vip.sina.com 
基金项目:中国中医科学院基本科研业务费自主选题项目(ZZ110324);中央级公益性科研院所基本科研业务费专项(Z0547)
中文摘要:目的:从已有报道具有抗菌和抑菌作用的中药所包含化学成分中筛选出可能具有抗耐甲氧西林金黄色葡萄球菌(MRSA)的前药。方法:从252篇文献中收集抗菌或者抑菌作用中药283味,包含化学成分6193个。使用化合物ADME的性质和Lipinski规则进行了初步筛选,得到了907个候选化合物。选择青霉素结合蛋白2a(PBP2a):蛋白3D结构(PDB ID:3ZG0,2.60 ),应用 Discovery Studio 4.5(DS4.5)软件的CDOCKER 模块进行分子对接,再以原配体打分值为参考开展系统筛选研究,筛选出具有新药开发前景的化合物。结果:在PBP2a蛋白的变构位点,对接良好的候选物共计66 个;在活性位点,对接良好的候选物共计6个;在变构位点和活性位点对接均良好的候选物有2个。结论:本研究筛选出的70个化合物的来源中药均有抗菌或抑菌作用的报道,但是这些化合物至今为止还未进行过抗MRSA方面的研究,笔者希望这个结果能为新药研发提供参考。
中文关键词:抗耐甲氧西林金黄色葡萄球菌  中药  化学成分  虚拟筛选
 
Virtual Screening of Chemical Compounds against MRSA
Abstract:Objective:To select anti-MRSA prodrugs from the chemical components contained in traditional Chinese medicines with antibacterial and bacteriostatic effects.Methods:283 Chinese herbs with antibacterial or bacteriostatic effects were collected from 252 articles,and they included 6193 chemical components.A preliminary screening was performed using the properties of the compound′s ADME and the Lipinski rule,and 907 candidates were obtained.Select PBP2a protein 3D structure (PDB ID:3ZG0,2.60 ),the CDOCKER module of Discovery Studio 4.5 (DS4.5) software for molecular docking was applied to carry out screening research with reference to the original ligand,and finally screened out new prodrugs.Results:66 docking candidates were available at the allosteric site of the PBP2a protein.At the active site,6 candidates were docked well.2 candidates that were well docked at both the allosteric site and the active site.Conclusion:The Chinese herbs containing 70 compounds screened in this study has been reported to have antibacterial or antibacterial effects.However,these compounds have not been studied in anti-MRSA,and we hope that this result can provide reference for the development of new drugs.
keywords:MRSA  TCM  chemical compounds  virtual screening
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