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| Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action | |
Yang, XH; Liu, HH; Liu, JB; Li, F ; Li, XH; Shi, LL; Chen, JW; Liu, JB (reprint author), Minist Environm Protect, Nanjing Inst Environm Sci, 8 Jiangwangmiao Steet, Nanjing 210042, Jiangsu, Peoples R China.; Chen, JW (reprint author), Dalian Univ Technol, Sch Environm Sci & Technol, Linggong Rd 2, Dalian 116024, Peoples R China. Email:[email protected]; [email protected]
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| 发表期刊 | CHEMICAL RESEARCH IN TOXICOLOGY
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| ISSN | 0893-228X |
| 2016-09-01 | |
| 卷号 | 29期号:9页码:1565-1570 |
| DOI | 10.1021/acs.chemrestox.6b00245 |
| 产权排序 | [Yang, Xianhai; Liu, Jining; Shi, Lili] Minist Environm Protect, Nanjing Inst Environm Sci, 8 Jiangwangmiao Steet, Nanjing 210042, Jiangsu, Peoples R China; [Liu, Huihui] Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Jiangsu Key Lab Chem Pollut Control & Resources R, Nanjing 210094, Jiangsu, Peoples R China; [Li, Fei] Chinese Acad Sci, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China; [Li, Xuehua; Chen, Jingwen] Dalian Univ Technol, Sch Environm Sci & Technol, Minist Educ, Key Lab Ind Ecol & Environm Engn, Dalian 116024, Peoples R China |
| 作者部门 | 中科院海岸带环境过程与生态修复重点实验室 |
| 英文摘要 | Molecular modeling has become an essential tool in predicting and simulating endocrine disrupting effects of chemicals. A key prerequisite for successful application of molecular modeling lies in the correctness of 3D structure for biomacromolecules to be simulated. To date, there are several databases that can provide the experimentally determined 3D structures. However, commonly, there are many challenges or disadvantageous factors, e.g., (a) lots of 3D structures for a given biomacromolecular target in the protein database; (b) the quality variability for those structures; (c) belonging to different species; (d) mutant amino acid residue in key positions, and so on. Once an inappropriate 3D structure of a target biomacromolecule was selected in molecular modeling, the accuracy and scientific nature of the modeling results could be inevitably affected. In this article, based on literature survey and an analysis of the 3D structure characterization of biomacromolecular targets belonging to the endocrine system in protein databases, six principles were proposed to guide the selection of the appropriate 3D structure of biomacromolecules. The principles include considering the species diversity, the mechanism of action, whether there are mutant amino acid residues, whether the number of protein chains is correct, the degree of structural similarity between the ligand in 3D structure and the target compounds, and other factors, e.g., the experimental pH conditions of the structure, determined process and resolution. |
| 文章类型 | Article |
| 资助机构 | National Natural Science Foundation of China(21507038 ; Natural Science Foundation of Jiangsu Province(BK20150771 ; 21507061) ; BK20151100) |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | POLYBROMINATED DIPHENYL ETHERS ; THYROID-HORMONE-BINDING ; HUMAN SERUM-ALBUMIN ; IN-VITRO ; ESTROGEN-RECEPTOR ; RISK-ASSESSMENT ; RECOMBINANT TRANSTHYRETIN ; SCIENTIFIC STATEMENT ; EVOLUTIONARY CHANGES ; CHEMICALS |
| 研究领域[WOS] | Pharmacology & Pharmacy ; Chemistry ; Toxicology |
| WOS记录号 | WOS:000383733300021 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/17201 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室 |
| 通讯作者 | Liu, JB (reprint author), Minist Environm Protect, Nanjing Inst Environm Sci, 8 Jiangwangmiao Steet, Nanjing 210042, Jiangsu, Peoples R China.; Chen, JW (reprint author), Dalian Univ Technol, Sch Environm Sci & Technol, Linggong Rd 2, Dalian 116024, Peoples R China. Email:[email protected]; [email protected] |
| 推荐引用方式 GB/T 7714 | Yang, XH,Liu, HH,Liu, JB,et al. Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action[J]. CHEMICAL RESEARCH IN TOXICOLOGY,2016,29(9):1565-1570. |
| APA | Yang, XH.,Liu, HH.,Liu, JB.,Li, F.,Li, XH.,[email protected].(2016).Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action.CHEMICAL RESEARCH IN TOXICOLOGY,29(9),1565-1570. |
| MLA | Yang, XH,et al."Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action".CHEMICAL RESEARCH IN TOXICOLOGY 29.9(2016):1565-1570. |
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