[1]谢晓兰,郑守真,高平章.分子对接研究辛基酚与N-乙酰氨基葡萄糖苷酶的相互作用[J].泉州师范学院学报,2016,(02):20-25.
 XIE Xiaolan,ZHENG Shouzhen,GAO Pingzhang.Studies on Interaction of Octyl-phenol and N-Acetylglucosaminidase by Molecular Docking Technology[J].,2016,(02):20-25.
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分子对接研究辛基酚与N-乙酰氨基葡萄糖苷酶的相互作用()
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《泉州师范学院学报》[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2016年02期
页码:
20-25
栏目:
生物与化学
出版日期:
2016-04-15

文章信息/Info

Title:
Studies on Interaction of Octyl-phenol and N-Acetylglucosaminidase by Molecular Docking Technology
文章编号:
1009-8224(2016)02-0020-06
作者:
谢晓兰郑守真高平章
泉州师范学院 化工与材料学院,福建 泉州 362000
Author(s):
XIE XiaolanZHENG ShouzhenGAO Pingzhang
School of Chemical Engineering and Materials Science,Quanzhou Normal University,Quanzhou 362000,China
关键词:
分子对接 作用机制 辛基酚 N-乙酰氨基葡萄糖苷酶
Keywords:
molecular docking interaction mechanism octyl-phenol N-acetylglucosaminidase
分类号:
X503.2
文献标志码:
A
摘要:
有机污染物辛基酚(OP)在水体中广泛存在,危害水生生物健康.OP暴露影响凡纳滨对虾N-乙酰氨基葡萄糖苷酶(NAGase)活性,但其机制尚不明确.文章选取对辛基酚(p-OP)、邻辛基酚(o-OP)和间辛基酚(m-OP)3种异构体,分析它们与NAGase的相互作用机制.首先利用Autodock-tools和OpenBabel软件对NAGase和OP的构象进行处理,再用Autodock vina软件进行分子对接,用PyMol和Discovery Studio分析两者对接的结合能量、结合方式和相互作用力.结果显示
Abstract:
Octyl-phenol(OP)is widely spread in the aquatic environment and shows adverse health impact to aquatic organisms.Exposure to OP disturbed the activity of N-acetylglucosaminidase(NAGase)in Litopenaeus vannamei.However,its inner mechanism is still unclear.In this study,three isomers of OP were selected to study the interactions between octyl-phenol(OP)isomers and NAGase.The conformations of OP and NAGase are processed by Autodock-tools 1.5.6 and OpenBabel,then the molecular docking of OP and NAGase is simulated by Autodock vina,finally the binding energy,binding sites and the interaction forces of OP and NAGase are analyzed by PyMol and Discovery Studio 4.1.The results show that the interaction mechanisms of three OP isomers and NAGase make some differences.The energies of para-OP(p-OP),ortho-OP(o-OP),meta-OP(m-OP)binding with NAGase are -20.9,-21.4 and -24.7 kJ/mol,respectively.p-OP interacts with NAGase through one hydrophobic bond and two hydrophobic bonds,the binding sites are Val592 in A chain and Pro132,Phe137,Ala140 in B chain of NAGase.o-OP interacts with NAGase through one hydrogen bond and one hydrophobic bond,the binding sites are Leu595 in A chain and Phe134 in B chain.m-OP interacts with NAGase through one hydrogen bond and three hydrophobic bonds,and the binding sites are Phe134,Gln127,Phe553 in A chain and Val592 in B chain of NAGase.The results will help the understanding of the interactive mechanism between OP and NAGase.

参考文献/References:

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备注/Memo

备注/Memo:
作者简介:谢晓兰(1974-),女,福建惠安人,教授,博士,主要从事生物化学与活性物质提取研究.
基金项目:福建省自然科学
基金项目(2012J01047); 国家自然科学青年
基金项目(31302190)
更新日期/Last Update: 2016-04-15