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治疗输卵管阻塞性不孕的中药多靶活性成分计算机虚拟筛选 预览 被引量:3

Virtual Screening of New Active Components for Tubal Infertility Based on Chinese Natu- ral Product Database
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摘要 目的用分子对接方法从中国天然产物数据库中筛选治疗输卵管阻塞性不孕的中药活性成分。方法采用Accel-rys公司Discovery Studio分子模拟软件包(版本2.5.5),对蛋白质晶体结构数据库(Protein Data Bank,PDB)中8个输卵管阻塞性不孕相关靶酶的三维结构活性部位进行分析,通过配体对接(Ligandfit)模块进行分子对接。结果分别以靶酶原配体的打分函数为阈值,筛选出中国天然产物数据库中10个具有多靶作用的中药活性成分。结论该研究结果可促进新型输卵管阻塞性不孕治疗药物的研制。 Objective To report the preliminary result of the eight important target proteins related to tubal infertility virtual screening based on Chinese natural product database. Methods Based on the optimized complex structure of those target proteins bound with specific inhibitor, computer - aided structure - based virtual screening against Chinese natural product database was conducted to determine the occurrence of herb - based therapeutic drug in software package Discovery Studio (2.5.5) of Accerl- rys company. Results According to the dockscore of original inhibitor and the receptor as threshold value, ten compounds were predicted to have good interactions with those six target proteins. Conclusion It is expected that compounds identified at present study can be helpful for development of new therapeutic drug for tubal infertility.
作者 朱伟 罗颂平 ZHU Wei , LUO Song-ping (1. Second Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou 510006, China; 2. First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou 510520, China)
出处 《时珍国医国药》 CAS CSCD 北大核心 2012年第6期1531-1532,共2页 Lishizhen Medicine and Materia Medica Research
基金 国家自然科学基金(No.81001658) 广东省自然科学基金(No.9151063201000050) 广东省高校重点实验室“中医女性生殖调节与安全性研究实验室”开放基金(No.ZF201110)
关键词 计算机虚拟筛选 中草药 输卵管阻塞性不孕 :Virtual screening Traditional Chinese medicine Tubal infertility
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  • 1马宏跃,张启春,周婧,唐于平,段金廒.黄芩中四种主要黄酮成分与环氧酶-2的分子对接研究[J].中医药学报,2009(6):71-74. 被引量:9
  • 2张立煌,李杰.中药现代化的现状及发展趋势[J].浙江大学学报:医学版,2011(4):349-353. 被引量:11
  • 3陈立武,郑春松,杜建.用分子对接法探讨清热消癥饮的抑瘤作用机制[J].中国临床药理学与治疗学,2007,12(3):324-328. 被引量:10
  • 4Barlow DJ,Buriani A,Ehrman T. In-silico studies in Chinese herbal medicines' research:Evaluation of in-silico methodologies and phytochemical data sources,and a review of research to date[J].{H}Journal of Ethnopharmacology,2012,(03):526-534. 被引量:1
  • 5Huang HJ,Yu HW,Chen CY. Current developments of computer-aided drug design[J].J Taiwan Inst Chem E,2010,(06):623-635. 被引量:1
  • 6Sun MF,Chang TT,Chang KW. Blocking the DNA repair system by traditional Chinese medicine[J].{H}Journal of Biomolecular Structure and Dynamics,2011,(06):895-906. 被引量:1
  • 7Tou WL;Chen CYC.查看详情. 被引量:1
  • 8Li YD,Christopher MF,Chen MH. Primary virtual and in vitro bioassay screening of natural inhibitors from flavonoids against COX-2[J].{H}Chinese Journal of Natural Medicines,2011,(02):156-160. 被引量:1
  • 9Chang SS,Huang HJ,Chen CYC. Two birds with one stone Possible dual-targeting H1N1 inhibitors from traditional Chinese medicine[OL].http://www.ploscompbiol.org/,2011. 被引量:1
  • 10Feng LX,Jing CJ,Tang KL. Clarifying the signal network of salvianolic acid B using proteomic assay and bioinformatic analysis[J].{H}Proteomics,2011,(08):1473-1485. 被引量:1

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