Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action

CORC > 烟台海岸带研究所 > 中国科学院烟台海岸带研究所 > 中科院海岸带环境过程与生态修复重点实验室

	Rational Selection of the 3D Structure of Biomacromolecules for Molecular Docking Studies on the Mechanism of Endocrine Disruptor Action
	Yang, Xianhai 1; Liu, Huihui 2; Liu, Jining 1; Li, Fei3 ; Li, Xuehua 4; Shi, Lili 1; Chen, Jingwen 4
刊名	CHEMICAL RESEARCH IN TOXICOLOGY
	2016-09-01
卷号	29 期号:9 页码:1565-1570
关键词	POLYBROMINATED DIPHENYL ETHERS THYROID-HORMONE-BINDING HUMAN SERUM-ALBUMIN IN-VITRO ESTROGEN-RECEPTOR RISK-ASSESSMENT RECOMBINANT TRANSTHYRETIN SCIENTIFIC STATEMENT EVOLUTIONARY CHANGES CHEMICALS
ISSN号	0893-228X
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)Show the Organization-Enhanced name(s) Dalian Univ Technol, Sch Environm Sci & Technol, Linggong Rd 2, Dalian 116024, Peoples R China. ljn@nies.org ; jwchen@dlut.edu.cn
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.
学科主题	Pharmacology & Pharmacy ; Chemistry ; Toxicology
研究领域[WOS]	Pharmacology & Pharmacy ; Chemistry ; Toxicology
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000383733300021
内容类型	期刊论文
源URL	[http://ir.yic.ac.cn/handle/133337/17208]
专题	烟台海岸带研究所_中科院海岸带环境过程与生态修复重点实验室
作者单位	1.Minist Environm Protect, Nanjing Inst Environm Sci, 8 Jiangwangmiao Steet, Nanjing 210042, Jiangsu, Peoples R China 2.Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Jiangsu Key Lab Chem Pollut Control & Resources R, Nanjing 210094, Jiangsu, Peoples R China 3.Chinese Acad Sci, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China 4.Dalian Univ Technol, Sch Environm Sci & Technol, Minist Educ, Key Lab Ind Ecol & Environm Engn, Dalian 116024, Peoples R China
推荐引用方式 GB/T 7714	Yang, Xianhai,Liu, Huihui,Liu, Jining,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, Xianhai.,Liu, Huihui.,Liu, Jining.,Li, Fei.,Li, Xuehua.,...&Chen, Jingwen.(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, Xianhai,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.