Identification of estrogen receptor agonists among hydroxylated polychlorinated biphenyls using classification-based quantitative structure-activity relationship models.

Autor:	Akinola LK; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria.; Department of Chemistry, Bauchi State University, Gadau, Nigeria., Uzairu A; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Shallangwa GA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Abechi SE; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Umar AB; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria.
Jazyk:	angličtina
Zdroj:	Current research in toxicology [Curr Res Toxicol] 2024 Feb 23; Vol. 6, pp. 100158. Date of Electronic Publication: 2024 Feb 23 (Print Publication: 2024).
DOI:	10.1016/j.crtox.2024.100158
Abstrakt:	Identification of estrogen receptor (ER) agonists among environmental toxicants is essential for assessing the potential impact of toxicants on human health. Using 2D autocorrelation descriptors as predictor variables, two binary logistic regression models were developed to identify active ER agonists among hydroxylated polychlorinated biphenyls (OH-PCBs). The classifications made by the two models on the training set compounds resulted in accuracy, sensitivity and specificity of 95.9 %, 93.9 % and 97.6 % for ERα dataset and 91.9 %, 90.9 % and 92.7 % for ERβ dataset. The areas under the ROC curves, constructed with the training set data, were found to be 0.985 and 0.987 for the two models. Predictions made by models I and II correctly classified 84.0 % and 88.0 % of the test set compounds and 89.8 % and 85.8% of the cross-validation set compounds respectively. The two classification-based QSAR models proposed in this paper are considered robust and reliable for rapid identification of ERα and ERβ agonists among OH-PCB congeners. Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. (© 2024 The Author(s).)
Databáze:	MEDLINE
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