持久性有机污染物4，4’-DDE和CB-153的反向虚拟筛选
持久性有机污染物（POPs）会导致人类和动植物各种疾病的发生，已经成为一种新的全球性环境问题．研究发现，POPs分子能够特异性地结合到生物体内一些蛋白质受体上，发挥其致病机制．本文运用基于分子对接的反向虚拟筛选方法，从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质，研究了持久性有机污染物4，4’-DDE和CB-153潜在的受体蛋白质．结合实验信息，讨论分析了排在前5％的蛋白质受体．值得注意的是，已知的一些蛋白质受体都排在了虚拟筛选结果的前列．该研究不仅有助于进一步了解这些有毒污染物分子的致病机制，还将为设计针对该类污染物分子的生物传感器提供有用的信息．...
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| Published in | 物理化学学报 Vol. 29; no. 10; pp. 2276 - 2285 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
北京工业大学生命科学与生物工程学院,北京,100124%燕山大学理学院,河北秦皇岛,066004
2013
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1000-6818 |
| DOI | 10.3866/PKU.WHXB201307161 |
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| Abstract | 持久性有机污染物（POPs）会导致人类和动植物各种疾病的发生，已经成为一种新的全球性环境问题．研究发现，POPs分子能够特异性地结合到生物体内一些蛋白质受体上，发挥其致病机制．本文运用基于分子对接的反向虚拟筛选方法，从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质，研究了持久性有机污染物4，4’-DDE和CB-153潜在的受体蛋白质．结合实验信息，讨论分析了排在前5％的蛋白质受体．值得注意的是，已知的一些蛋白质受体都排在了虚拟筛选结果的前列．该研究不仅有助于进一步了解这些有毒污染物分子的致病机制，还将为设计针对该类污染物分子的生物传感器提供有用的信息． |
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| AbstractList | O641; 持久性有机污染物(POPs)会导致人类和动植物各种疾病的发生,已经成为一种新的全球性环境问题.研究发现,POPs分子能够特异性地结合到生物体内一些蛋白质受体上,发挥其致病机制.本文运用基于分子对接的反向虚拟筛选方法,从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质,研究了持久性有机污染物4,4'-DDE和CB-153潜在的受体蛋白质.结合实验信息,讨论分析了排在前5％的蛋白质受体.值得注意的是,已知的一些蛋白质受体都排在了虚拟筛选结果的前列.该研究不仅有助于进一步了解这些有毒污染物分子的致病机制,还将为设计针对该类污染物分子的生物传感器提供有用的信息. 持久性有机污染物（POPs）会导致人类和动植物各种疾病的发生，已经成为一种新的全球性环境问题．研究发现，POPs分子能够特异性地结合到生物体内一些蛋白质受体上，发挥其致病机制．本文运用基于分子对接的反向虚拟筛选方法，从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质，研究了持久性有机污染物4，4’-DDE和CB-153潜在的受体蛋白质．结合实验信息，讨论分析了排在前5％的蛋白质受体．值得注意的是，已知的一些蛋白质受体都排在了虚拟筛选结果的前列．该研究不仅有助于进一步了解这些有毒污染物分子的致病机制，还将为设计针对该类污染物分子的生物传感器提供有用的信息． |
| Author | 许先进 苏计国 刘斌 李春华 谭建军 张小轶 陈慰祖 王存新 |
| AuthorAffiliation | 北京工业大学生命科学与生物工程学院,北京100124 燕山大学理学院,河北秦皇岛066004 |
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| Author_xml | – sequence: 1 fullname: 许先进 苏计国 刘斌 李春华 谭建军 张小轶 陈慰祖 王存新 |
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| Copyright | Copyright © Wanfang Data Co. Ltd. All Rights Reserved. |
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| DOI | 10.3866/PKU.WHXB201307161 |
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| DocumentTitleAlternate | Reverse Virtual Screening on Persistent Organic Pollutants 4,4＇-DDE and CB-153 |
| DocumentTitle_FL | Reverse Virtual Screening on Persistent Organic Pollutants 4,4'-DDE and CB-153 |
| EndPage | 2285 |
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| GrantInformation_xml | – fundername: The project was supported by the International Science and Technology Cooperation Program of China; National Natural Science Foundation of China; Doctoral Fund of Innovation from Beijing University of Technology,China.国际科技合作项目; 国家自然科学基金; 北京工业大学博士生创新基金 funderid: (2010DFA31710); (31100523,31171267,21173014,11204267); (2010DFA31710); (31100523,31171267,21173014,11204267); 北京工业大学博士生创新基金 |
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| Keywords | 持久性有机污染物 Persistent organic pollutant 蛋白质靶点 生物传感器 Biosensor Reverse virtual screening 反向虚拟筛选 Protein target |
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| Notes | 11-1892/06 Persistent organic pollutants （POPs） cause various diseases in both human and wildlife and have become a new global environmental problem. The toxic effects of POPs can be induced through their binding to specific proteins in the body. In the present work, a reverse virtual screening method based on molecular docking was used to search for potential protein targets for two POPs, 4,4＇-dichlorodiphenyldichloroethane （4, 4＇-DDD） and 2,2＇,4,4＇,5,5＇-hexachlorobiphenyl （CB-153）, from a protein structure database. Targets ranked in the top 5% were chosen for analysis using experimental information. All known targets appeared in the top 5% of targets. This study not only increases understanding of the toxic mechanism of POPs, but may also aid the design of novel recognition elements in biosensors. Persistent organic pollutant; Reverse virtual screening; Protein target; Biosensor XU Xian-Jin, SU Ji-Guo, LIU Bin,LI Chun-Hua, TAN Jian-Jun, ZHANG Xiao-Yi, CHEN Wei-Zu, WANG Cun-Xin（1College of Life Science and Bio |
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| PublicationTitle | 物理化学学报 |
| PublicationTitleAlternate | Acta Physico-Chimica Sinica |
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| PublicationYear | 2013 |
| Publisher | 北京工业大学生命科学与生物工程学院,北京,100124%燕山大学理学院,河北秦皇岛,066004 |
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| SubjectTerms | 反向虚拟筛选 持久性有机污染物 生物传感器 蛋白质靶点 |
| Title | 持久性有机污染物4，4’-DDE和CB-153的反向虚拟筛选 |
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