Understanding properties of endocrine disruption chemicals using molecular docking approach

Abira Dey, Ruoya Li, Nathalie Larzat, Jean Bernard Idoipe, ASHWANI SHARMA

Abstract


The endocrine system is a message carrier complex composed of feedback loops of hormones that are distributed by different internal glands of a living organism right into the circulatory system. It is responsible for the production, storage, and secretion of hormones inside the body.[1] Endocrine disruption chemicals are a category of unnatural chemical compounds which obstruct the normal functioning of the hormones inside the body. The effects of chemicals in the body include metabolic issues, infertility, obesity, early puberty, insufficient growth, heart disease, less immunity, learning disorder, and so on.[2] These chemicals get inside the body through the contamination of the food chain, inhalation of the contaminated house dust, pesticides and herbicides that are spread on the crops, industrial solvents and their by-products, plastic containers, pharmaceuticals, dietary components, personal care products, and even through clothing.[3]. In this study, Estrogen alpha and Estrogen Beta receptor proteins were docked against a natural hormone, Estradiol, and three non-natural chemical compounds, Bisphenol A, Bisphenol B, and Hexestrol. Estradiol produced strong binding affinities with docking energy of -7.7 kcal/mol against Estrogen alpha and -8.8 kcal/mol against Estrogen Beta. It was observed that the non – natural chemical compounds had comparable binding affinities with that of the natural hormone. Bisphenol A produced binding affinities with docking energy of -8.1 kcal/mol against Estrogen alpha and -7.9 kcal/mol against Estrogen Beta, Bisphenol B produced binding affinities with docking energy of -8.2 kcal/mol against Estrogen alpha and -8.2 kcal/mol against Estrogen Beta, and Hexestrol produced binding affinities with docking energy of -6.2 kcal/mol against Estrogen alpha and -8.5kcal/mol against Estrogen Beta. Therefore, our study confers that the non – natural chemical compounds compete with the natural hormone to interact with the Estrogen alpha and Estrogen Beta receptor proteins and interfere with the normal functioning of the hormones. Hence, this study can be valuable in sketching the in – vitro assessments for predicting the participation of the non–natural chemical compounds in Endocrine Disruption.


Full Text:

DEY ET AL 2022

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