首页 | 本学科首页   官方微博 | 高级检索  
   检索      

血管紧张素转换酶抑制剂的分子设计
引用本文:乔静.血管紧张素转换酶抑制剂的分子设计[J].生物技术通讯,2006,17(5):744-746.
作者姓名:乔静
作者单位:西南科技大学,信息工程学院,四川,绵阳,621010
摘    要:目的:以血管紧张素转换酶(ACE)为受体靶蛋白,设计相应的抑制剂分子。方法:采用计算机辅助药物分子设计的方法,在分析已有的关于ACE及其抑制剂的基础上,确定分子设计软件LigBuilder中的相关参数。结果:设计得出了1500个配体分子,并从中筛选出了1个各项得分最高的新型血管紧张素转换酶抑制剂分子,其分子式为C27H36N2O3,分子量为436,logP值为4.95,与受体靶蛋白ACE的结合力得分为11.71。结论:从计算得分来看,所设计出的分子与ACE的亲和性好,且脂溶性高,为发掘高活性的降压药物提供了线索。

关 键 词:计算机辅助药物设计  血管紧张素转换酶抑制剂  受体  配体  分子对接
文章编号:1009-0002(2006)05-0744-03
收稿时间:11 10 2005 12:00AM
修稿时间:2005年11月10

The Design of Angiotesin Converting Enzyme Inhibitor
QIAO Jing.The Design of Angiotesin Converting Enzyme Inhibitor[J].Letters in Biotechnology,2006,17(5):744-746.
Authors:QIAO Jing
Institution:Information Engineering School, South West University of Science and Technology, Mianyang 621010, China
Abstract:Objective: Taking angiotesin converting enzyme(ACE) as the receptor, to design corresponding ACE inhibitor(ACEI). Methods: To adopt computer-aided drug design(CADD) method. The parameters in software LigBuilder was fixed based on the information of ACE and existing ACEI. Results: 1 500 inhibitor molecules were designed, and filtered a new ACEI molecule whose score was the highest. It's molecular formula was C27H36N2O3, molecular weight was 436, and logP score was 4.95 and binding score was 11.71. Conclusion: The calculational score indicates that this molecule can bind to ACE better, and have high fat soluble. This research provides a starting structure for further development of high efficiency ACEI drugs.
Keywords:computer-aided drug design  angiotesin converting enzyme inhibitor  receptor  ligand  molecule docking
本文献已被 CNKI 维普 万方数据 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号