Insights into the Endocrine Disrupting Activity of Emerging Non-Phthalate Alternate Plasticizers against Thyroid Hormone Receptor: A Structural Perspective
<p>Two-dimensional structures of diisononyl hexahydrophthalate (DINCH), acetyl tributyl citrate (ATBC), di(2-ethylhexyl) phthalate (DEHP), thyroid receptor (TRα) native ligand, triiodothyronine (T3), and di-(2-ethylhexyl) adipate (DEHA).</p> "> Figure 2
<p>The molecular interactions of non-phthalate plasticizers (<b>a</b>) diisononyl hexahydrophthalate (DINCH), (<b>b</b>) acetyl tributyl citrate (ATBC), (<b>c</b>) di-(2-ethylhexyl) adipate (DEHA), and (<b>d</b>) di (2-ethylhexyl) phthalate (DEHP) with residues lining the thyroid receptor (TRα) ligand-binding pocket.</p> "> Figure 3
<p>The molecular interactions of a triiodothyronine (TRα) native ligand and triiodothyronine (T3) with residues lining TRα ligand-binding pocket.</p> ">
Abstract
:1. Introduction
2. Materials and Methods
2.1. Protein Preparation
2.2. Ligand Preparation
2.3. Induced Fit Docking
2.4. Binding Affinity Calculations
3. Results
3.1. IFD of Phthalate Plasticizer Ligand, DEHP, with TRα
3.2. IFD of Non-Phthalate Alternate Plasticizers Plasticizers, DINCH, ATBC, and DEHA, with TRα
4. Discussion
5. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Ligand | Number of Interacting TRα Residues | Percentage of Interacting Residues Common with Native Ligand (%) | IFD Score | Docking Score (Kcal/mol) | Glide Score (Kcal/mol) | MMGB-SA (Kcal/mol) |
---|---|---|---|---|---|---|
DINCH | 30 | 95.45 | −563.87 | −9.53 | −9.53 | −156.49 |
ATBC | 27 | 78.26 | −564.56 | −8.89 | −8.89 | −140.29 |
DEHA | 28 | 86.95 | −564.36 | −7.96 | −7.96 | −130.04 |
DEHP | 24 | 78.26 | −562.08 | −8.64 | −8.64 | −131.67 |
T3 | 23 | 100 | −564.42 | −9.44 | −9.44 | −133.53 |
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Zughaibi, T.A.; Sheikh, I.A.; Beg, M.A. Insights into the Endocrine Disrupting Activity of Emerging Non-Phthalate Alternate Plasticizers against Thyroid Hormone Receptor: A Structural Perspective. Toxics 2022, 10, 263. https://doi.org/10.3390/toxics10050263
Zughaibi TA, Sheikh IA, Beg MA. Insights into the Endocrine Disrupting Activity of Emerging Non-Phthalate Alternate Plasticizers against Thyroid Hormone Receptor: A Structural Perspective. Toxics. 2022; 10(5):263. https://doi.org/10.3390/toxics10050263
Chicago/Turabian StyleZughaibi, Torki A., Ishfaq Ahmad Sheikh, and Mohd Amin Beg. 2022. "Insights into the Endocrine Disrupting Activity of Emerging Non-Phthalate Alternate Plasticizers against Thyroid Hormone Receptor: A Structural Perspective" Toxics 10, no. 5: 263. https://doi.org/10.3390/toxics10050263