Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors

Wang，Xiaoxiang1,2; Zhang，Rui3; Song，Chao4,5; Crump，Doug6

2020-03-01

10.1016/j.envres.2019.108982

ENVIRONMENTAL RESEARCH   影响因子和分区

0013-9351

1096-0953

Organophosphate esters (OPEs) have gained considerable interest from many environmental chemists and toxicologists due to their frequent detection in the environment and potential adverse effects on health. Nuclear hormone receptors (NHRs) were found to mediate many of their adverse effects. However, our knowledge regarding the direct binding and interaction between OPEs and NHRs is limited. In this study, Endocrine Disruptome, an online computational tool based on the technique of inverse docking, was used to calculate the binding affinity score of 25 individual OPEs with 12 different human NHRs. Results showed that 20% of potential binding interactions between the OPEs and NHRs had medium-to-high probabilities. The accuracy, sensitivity and specificity of the predictions were 78.8, 60.0 and 80.9%, respectively. OPEs with a benzene ring were more active than those without, among which, tri-o-tolyl phosphate and tri-m-tolyl phosphate displayed the highest activities, suggesting that they might pose the greatest potential risks for interference with endocrine functions. In addition, the antagonistic conformations of androgen receptor and estrogen receptor β were found to be the two most vulnerable NHR conformations. Our findings can further the understanding about the health risk(s) of OPEs.

Endocrine disruption Inverse docking Nuclear hormone receptors Organophosphate esters Risk assessment

SCI

英语

第一

China Scholarship Council[201406190170]

Environmental Sciences & Ecology ; Public, Environmental & Occupational Health

Environmental Sciences ; Public, Environmental & Occupational Health

WOS:000516094400127

ACADEMIC PRESS INC ELSEVIER SCIENCE

ENVIRONMENT/ECOLOGY

2-s2.0-85076150356

Scopus

1.State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution Control,School of the Environmental Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
2.Guangdong Provincial Key Laboratory of Soil and Groundwater Pollution Control,School of Environmental Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
3.School of Water Conservancy and Environment,University of Jinan,Jinan,250022,China
4.Freshwater Fisheries Research Center,Chinese Academy of Fishery Sciences,Wuxi,214081,China
5.Key Laboratory of Control of Quality and Safety for Aquatic Products,Ministry of Agricultural and Rural affairs,Beijing,100000,China
6.Environment and Climate Change Canada,National Wildlife Research Centre,Ottawa,1125 Colonel By Drive,K1A 0H3,Canada

Wang，Xiaoxiang,Zhang，Rui,Song，Chao,et al. Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors[J]. ENVIRONMENTAL RESEARCH,2020,182.

Wang，Xiaoxiang,Zhang，Rui,Song，Chao,&Crump，Doug.(2020).Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors.ENVIRONMENTAL RESEARCH,182.

Wang，Xiaoxiang,et al."Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors".ENVIRONMENTAL RESEARCH 182(2020).