Probing the endocrine disrupting effect of flame retardants based on molecular docking technique - an example of tris (1-chloro-2-propyl) phosphate

Yuntian Liu

doi:10.54254/2977-3903/2025.29160

Research Article

Open Access

Probing the endocrine disrupting effect of flame retardants based on molecular docking technique - an example of tris (1-chloro-2-propyl) phosphate

Yuntian Liu ^1*

¹ College of Environmental Science and Engineering, Taiyuan University of Technology

^*Corresponding author: liuyuntian2602@link.tyut.edu.cn

Published on 31 October 2025

AEI Vol.16 Issue 10

ISSN (Print): 2977-3911

ISSN (Online): 2977-3903

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Abstract

To investigate the endocrine disrupting effect and toxicity mechanism of OPFRs, tris (1-chloro-2-propyl) phosphate (TCIPP), one of the most frequently detected substances in the environment, was selected as a ligand in this study, and AutoDock,a molecular docking software, was used to bind it to eight endocrine nuclear receptors, including estrogen receptor (ER), thyroid hormone receptor (TR), androgen receptor (AR), mineralocorticoid receptor (MR), and glucocorticoid receptor (GR) , retinoic acid receptors (RAR), peroxisome proliferator-activated receptor (PPAR) were molecularly docked and simulated. The results showed that interacts with TR, ER, AR, MR, GR, RAR, PR, and PPAR mainly through hydrophobic forces and hydrogen or halogen bonds, but the optimal binding sites and binding energies are different. The lowest binding energies of TCIPP with ER, TR, AR, MR, GR, RAR, PR, and PPAR are -4.36, -4.76, -4.48, -3.06 ,-4.14,-3.76,-4.40 and -4.12kcal/mol Binding affinity order is TR>AR>PR>ER>GR>PPAR>RAR>MR. The results indicate that the binding affinity of TCIPP to the nuclear receptor is mainly provided by hydrophobic interactions with non-polar residues of the receptor, and the formation of hydrogen or halogen bonds with key residues. Among them, TR, AR, ER, and PR have higher affinity, which may lead to more significant endocrine disrupting effects.

Keywords:

TCIPP, molecular docking, endocrine disruption, nuclear receptor

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References

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Cite this article

Liu,Y. (2025). Probing the endocrine disrupting effect of flame retardants based on molecular docking technique - an example of tris (1-chloro-2-propyl) phosphate. Advances in Engineering Innovation,16(10),41-45.

Data availability

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

About volume

Journal: Advances in Engineering Innovation

Volume number: Vol.16

Issue number: Issue 10

ISSN: 2977-3903(Print) / 2977-3911(Online)

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