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

Key words: 
• computational toxicology /
• endocrine disrupting /
• molecular docking /
• molecular dynamics /
• 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.