Data set for a computational study of the interactions between DEHP, ATEC and DL9TH with two hormone receptors

Published: 10 March 2021| Version 1 | DOI: 10.17632/yyhpgyyfs3.1


The data set contains the results obtained from a computational study involving simulations of molecular docking, molecular dynamics, and free energy calculations to analyse the possible interactions between the endocrine disruptor DEHP and two candidate molecules as substitutes (ATEC and DL9TH) at two hormone receptors (Sex Hormone Binding Globulin and Progesterone Receptor). This study aims to verify whether ATEC and DL9TH can be alternatives to substitute DEHP in the manufacture of plastics. The dataset is divided into folders, and each directory contains the data referring to the methodologies used in the work.



Universidade de Sao Paulo Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo Escola de Artes Ciencias e Humanidades, Universidade Federal do ABC


Endocrine Disruptor, Molecular Dynamics Study, Molecular Docking, Computational Chemistry, DFT Method Application, Free Energy