张天庆¹,
杨秀榕¹,
曾凡刚²,
张严^1,,
1. 中央民族大学生命与环境科学学院, 北京 100081;
2. 中国人民大学环境学院, 北京 100872

作者简介: 张天庆(1996-),男,学士,研究方向为计算毒理学在制药工程中的应用,E-mail:1300875387@qq.com.

通讯作者: 张严,zhangyan2241@aliyun.com

基金项目: 北京市大学生科学研究与创业行动计划(2017110018)


中图分类号: X171.5

Computer-aided Theoretical Study of Endocrine Disrupting of Some Blood Glucose by DBDPE

Zhang Tianqing¹,
Yang Xiurong¹,
Zeng Fangang²,
Zhang Yan^1,,
1. College of Life and Environmental Science, Minzu University of China, Beijing 100081, China;
2. School of Environment and Natural Resources, Renmin University of China, Beijing 100872, China

Corresponding author: Zhang Yan,zhangyan2241@aliyun.com

CLC number: X171.5

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摘要:随着十溴二苯乙烷(decabromodiphenyl ethane, DBDPE)的大量应用,它已经广泛存在于各种环境介质中,具有潜在的生物毒性。为了探究DBDPE影响血糖代谢水平的具体作用机制,应用DS3.5软件将其与部分血糖内分泌蛋白受体进行分子对接,并利用DBDPE类似物来构建三维定量构效关系(3D-QSAR)模型,预测出DBDPE的半最大效应浓度的负对数值(-logEC₅₀)为5.86。结果表明,DBDPE是通过与部分血糖内分泌受体(雌激素受体、甲状腺激素受体和孕激素受体)结合而影响血糖代谢水平的。另外,根据构建模型,可以预测类似DBDPE的未知内分泌干扰物的活性数据。这些为认识DBDPE在机体内的作用机制、全面评价它的生态风险提供了理论依据。
关键词: 十溴二苯乙烷(DBDPE)/
分子对接/
3D-QSAR模型/
干扰血糖内分泌

Abstract:With decabromodiphenyl ethane (DBDPE) being widely used in the world, it has been detected in various environmental media and has potential biological toxicity. In order to explore the specific mechanism of DBDPE affecting the metabolism of blood glucose, the molecular dockings between DBDPE and glucose endocrine protein receptor were carried out by DS3.5 software and the three-dimensional quantitative structure-activity relationship (3D-QSAR) model was constructed on the basis of DBDPE analogs. The forecasting negative logarithm of the concentration for 50% of maximum effect (-logEC₅₀) of DBDPE is 5.86. The results showed that DBDPE affected blood glucose by binding to certain endocrine receptors (estrogen receptor, thyroid hormone receptor and progesterone receptor). In addition, based on the model, we are able to predict the activity of DBDPE analogs which are potential unknown endocrine disruptors. Taken together, our results provide the theoretical basis for understanding the mechanism of DBDPE in vivo and evaluating its ecological risk comprehensively.
Key words:DBDPE/
molecular docking/
3D-QSAR model/
interference glucose endocrine.