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Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods

Year 2025, Volume: 9 Issue: 5, 86 - 95

Süeda Kıska

Abstract

In this study, the potential use of dimethylcyclopentane (DMCP) derivatives as active agents for the treatment of thyroid disorders was evaluated through computational chemistry approaches. The primary objective of the study was to investigate the interaction potential of DMCP-based compounds with transthyretin (TTR) and thyroid hormone receptors (THR), which play key roles in the transport and regulation of thyroid hormones. To this end, various DMCP derivatives with different configurations were designed, and their geometries and electronic properties were determined using Density Functional Theory (DFT) optimizations. Subsequently, molecular docking studies were conducted using human transthyretin (PDB ID: 2ROX) and thyroid hormone receptor (PDB ID: 1NAV) as the target proteins. The docking analyses revealed that certain DMCP derivatives exhibited strong binding affinities toward the thyroid receptor and formed stable interactions at critical binding sites. Furthermore, the drug-like properties of these compounds were assessed through ADME/Tox analysis, and candidates with favorable bioavailability profiles were identified. The results indicate that specific dimethylcyclopentane derivatives may serve as promising drug candidates capable of contributing to the regulation of thyroid hormones through interaction with the thyroid receptor.

Keywords

Dimethylcyclopentane Thyroid DFT Docking

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There are 29 citations in total.

Details

Primary Language English
Subjects Molecular Imaging
Journal Section Research Article
Authors

Süeda Kıska 0009-0001-3523-1154

Early Pub Date July 2, 2025
Publication Date
Submission Date June 12, 2025
Acceptance Date June 24, 2025
Published in Issue Year 2025 Volume: 9 Issue: 5

Cite

APA Kıska, S. (2025). Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods. Turkish Computational and Theoretical Chemistry, 9(5), 86-95.
AMA Kıska S. Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods. Turkish Comp Theo Chem (TC&TC). July 2025;9(5):86-95.
Chicago Kıska, Süeda. “Investigation of Dimethylcyclopentane Derivatives As Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods”. Turkish Computational and Theoretical Chemistry 9, no. 5 (July 2025): 86-95.
EndNote Kıska S (July 1, 2025) Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods. Turkish Computational and Theoretical Chemistry 9 5 86–95.
IEEE S. Kıska, “Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 5, pp. 86–95, 2025.
ISNAD Kıska, Süeda. “Investigation of Dimethylcyclopentane Derivatives As Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods”. Turkish Computational and Theoretical Chemistry 9/5 (July 2025), 86-95.
JAMA Kıska S. Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods. Turkish Comp Theo Chem (TC&TC). 2025;9:86–95.
MLA Kıska, Süeda. “Investigation of Dimethylcyclopentane Derivatives As Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 5, 2025, pp. 86-95.
Vancouver Kıska S. Investigation of Dimethylcyclopentane Derivatives as Potential Drug Candidates for Thyroid Disorders Using Computational Chemistry Methods. Turkish Comp Theo Chem (TC&TC). 2025;9(5):86-95.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)