Elucidating the Aryl Hydrocarbon Receptor Antagonism from a Chemical-Structural Perspective

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dc.contributor.authorGoya-Jorge, E.
dc.contributor.authorDoan, T.Q.
dc.contributor.authorBarigye, S.J.
dc.contributor.authorGozalbes, R.
dc.date.accessioned2023-02-09T12:43:43Z
dc.date.available2023-02-09T12:43:43Z
dc.date.issued2020
dc.description.abstractThe aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such as reproduction, immunity and homoeostasis. However, little is known on the chemical-structural and physicochemical features that influence the activity of AhR antagonistic modulators. In the present report, in vitro AhR antagonistic activity evaluations, based on a chemical-activated luciferase gene expression (AhR-CALUX) bioassay, and an extensive literature review were performed with the aim of constructing a structurally diverse database of contaminants and potentially toxic chemicals. Subsequently, QSAR models based on Linear Discriminant Analysis and Logistic Regression, as well as two toxicophoric hypotheses were proposed to model the AhR antagonistic activity of the built dataset. The QSAR models were rigorously validated yielding satisfactory performance for all classification parameters. Likewise, the toxicophoric hypotheses were validated using a diverse set of 350 decoys, demonstrating adequate robustness and predictive power. Chemical interpretations of both the QSAR and toxicophoric models suggested that hydrophobic constraints, the presence of aromatic rings and electron-acceptor moieties are critical for the AhR antagonism. Therefore, it is hoped that the deductions obtained in the present study will contribute to elucidate further on the structural and physicochemical factors influencing the AhR antagonistic activity of chemical compounds.en_US
dc.identifier.citationGoya-Jorge, E., Doan, T. Q., Scippo, M. L., Muller, M., Giner, R. M., Barigye, S. J., & Gozalbes, R. (2020). Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective. SAR and QSAR in Environmental Research, 31(3), 209-226.https://doi.org/10.1080/1062936X.2019.1708460en_US
dc.identifier.issn1029-046X
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7671
dc.language.isoenen_US
dc.publisherSAR and QSAR in Environmental Researchen_US
dc.subjectAhR antagonisten_US
dc.subjectQSARen_US
dc.subjecttoxicophoreen_US
dc.subjectlinear discriminant analysisen_US
dc.titleElucidating the Aryl Hydrocarbon Receptor Antagonism from a Chemical-Structural Perspectiveen_US
dc.typeArticleen_US
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