陈钦畅,
谭皓月,
史薇,
于红霞
污染控制与资源化研究国家重点实验室, 南京大学环境学院, 南京 210023

作者简介: 陈钦畅(1991-),男,博士研究生,研究方向为计算毒理学,E-mail:cqchang@outlook.com.

基金项目: 国家自然科学基金(21577058)；国家环保部公益性行业科研专项(201409040)


中图分类号: X171.5

Application and Prospect of Computational Toxicology in Screening of Endocrine Disrupting Chemicals

Chen Qinchang,
Tan Haoyue,
Shi Wei,
Yu Hongxia
State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China

CLC number: X171.5

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摘要:内分泌干扰物通过干扰内分泌系统导致多种疾病,如生殖疾病、肥胖症甚至癌症。然而,面对环境中大量潜在的内分泌干扰物,传统的体外、体内评估方法由于成本高、耗时长等问题,难以实现内分泌干扰物的高通量筛查。计算毒理学逐渐发展成为被美国环保局(Environmental Protection Agency, EPA)、经济合作与发展组织(Organization for Economic Co-operation and Development, OECD)等机构所推荐的内分泌干扰物筛选与预测方法。本文综述了计算毒理学在内分泌干扰物筛选上的进展,主要包括分子对接和分子动力学模拟的应用,并对有害结局路径(adverse outcome pathway, AOP)的方法进行介绍和展望。
关键词: 计算毒理学/
内分泌干扰/
分子对接/
分子动力学模拟/
AOP

Abstract:Endocrine disrupting chemicals (EDCs) cause a variety of diseases, such as reproductive diseases, obesity and even cancer, by interfering with the endocrine system. However, in the face of a large number of potential endocrine disruptors in the environment, traditional in vitro and in vivo assays are difficult to achieve high throughput screening of endocrine disruptors due to their high cost and time consuming. Computational toxicology has been recommended as the screening and predicting method by the US Environmental Protection Agency (EPA), the Organization for Economic Co-operation and Development (OECD) and so on. Here, we discuss the application of computational toxicology methods, particularly molecular docking, molecular dynamics simulations and the developing adverse outcome pathway (AOP), in guiding the screening of EDCs.
Key words:computational toxicology/
endocrine disrupting/
molecular docking/
molecular dynamics/
AOP.