The Interaction Between DDT and Its Substitutes and Metabolites and Estrogen Receptors was Studied Based on Molecular Docking Technology

Teng Huang

doi:10.54254/2755-2721/2026.KA28683

Applied and Computational EngineeringOpen access

The Interaction Between DDT and Its Substitutes and Metabolites and Estrogen Receptors was Studied Based on Molecular Docking Technology

Research Article

Open Access

The Interaction Between DDT and Its Substitutes and Metabolites and Estrogen Receptors was Studied Based on Molecular Docking Technology

Teng Huang ^1*

¹ Chengdu University of Technology

^*Corresponding author: h2369845332@163.com

Published on 28 October 2025

ACE Vol.200

ISSN (Print): 2755-273X

ISSN (Online): 2755-2721

ISBN (Print): 978-1-80590-491-5

ISBN (Online): 978-1-80590-492-2

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Abstract

This paper explores the estrogenic interference effects of DDT and its substitutes and metabolites using molecular docking techniques and analyzes the related mechanisms of action. In addition, DDT and its alternative metoxyddt (MXC), as well as their respective metabolites, DDT (DDE) and 2, 2-bis (4-hydroxybenzene) -1,1, 1-trichloroethane (HPTE), were selected as ligand molecules for docking. AutoDock software was used for molecular docking with the estrogen receptor (ER)α. Both MXC and HPTE can form a hydrogen bond with the Arg394 residue of ERα, and the optimal binding energies of DDT, DDE, MXC and HPTE to ERα are -5.67, -6.21, -5.03 and -5.48 5.48kcal/mol, respectively. The binding forces of ERα to the above four molecules, from high to low, are DDE>DDT>HPTE>MXC. ERα has sufficient affinity for DDT, DDE, MXC, and HPTE. The binding affinity of DDT and DDE to ERα is mainly provided by hydrophobic interaction with the non-polar residue of the receptor. In contrast, the binding affinity of MXC and HPTE to ERα is primarily supplied by hydrophobic interaction with the non-polar residue of the receptor and hydrogen bond formation with the key residue. MXC shows a weaker affinity for the receptor than DDT, and HPTE shows a stronger affinity for the estrogen receptor than MXC.

Keywords:

Molecular docking, Environmental hormones, DDT

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References

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References

[1]. Cummings, A. M. (1997). Methoxychlor as a model for environmental estrogens. Critical reviews in toxicology, 27(4), 367-379.

[2]. Turusov, V., Rakitsky, V., & Tomatis, L. (2002). Dichlorodiphenyltrichloroethane (DDT): ubiquity, persistence, and risks. Environmental health perspectives, 110(2), 125-128.

Cite this article

Huang,T. (2025). The Interaction Between DDT and Its Substitutes and Metabolites and Estrogen Receptors was Studied Based on Molecular Docking Technology. Applied and Computational Engineering,200,69-75.

Data availability

The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.

About volume

Volume title: Proceedings of CONF-MCEE 2026 Symposium: Advances in Sustainable Aviation and Aerospace Vehicle Automation

ISBN: 978-1-80590-491-5(Print) / 978-1-80590-492-2(Online)

Editor: Ömer Burak İSTANBULLU

Conference website: https://2025.confmcee.org/kayseri.html

Conference date: 14 November 2025

Series: Applied and Computational Engineering

Volume number: Vol.200

ISSN: 2755-2721(Print) / 2755-273X(Online)

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