引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1558次   下载 941 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System
Li Laicai,Mao Shuang,Tang Zuohua
Author NameAffiliation
Li Laicai Department of Chemistry,Sichuan Normal University,Chengdu 610066 
Mao Shuang Department of Chemistry,Sichuan Normal University,Chengdu 610066 
Tang Zuohua Department of Chemistry,Sichuan University,Chengdu 610064 
Abstract:
The reaction of three monocycle-β-lactam and OH- have been studied by the method of AM1 in MOPAC program.The available mechanism has been obtained.Calculation results show that there is charge transfer in the active four-numbered cycle during reaction,both the negative charge of N atom and the positive charge of C atom on acyl-amine bond increase,it is useful to nuclephilic reaction.By calculating active energy,it has been learned that the active energy of three compounds is small,which is indicated that it is profitable for the reaction in base condition.At the same time,the certain relationship between the active energy and the activity of compoundshas been shown:the smaller the active energy,the stronger the organism activity of compounds.
Key words:  Monocycle-β-lactam,Reaction mechanism,Electron transfer
FundProject:四川省青年科学基金资助课题
三种单环β-内酰胺抗生素分子药性机理的理论研究
李来才,毛双,唐作华
摘要:
运用MOPAC程序中AM1方法模拟了三种单环β-内酰胺抗生素分子与OH-的反应过程,得到了可行性机理·研究结果表明,在反应过程中活性四员环上出现了电荷迁移,酰胺键上的N原子上的负电荷逐渐增多,C原子所带正电荷亦相应增多,有利于亲核反应的进行。通过计算反应活化能,发现三种物质的活化能都比较小,说明在碱性条件下有利于该反应的进行·同时研究还发现反应的活化能与反应物的活性有一定的联系:当反应活化能越小,分子的生物活性越强。
关键词:  单环β-内酰胺  反应机理  电荷迁移
DOI:10.1088/1674-0068/13/1/61-65
分类号: