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Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective

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Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective

dc.contributor.author	Goya-Jorge, Elizabeth
dc.contributor.author	Doan, T.Q.
dc.contributor.author	Scippo, M.L.
dc.contributor.author	Muller, M.
dc.contributor.author	Giner Pons, Rosa María
dc.contributor.author	Barigye, Stephen J.
dc.contributor.author	Gozalbes, R.
dc.date.accessioned	2020-06-01T10:43:43Z
dc.date.available	2021-01-09T05:45:05Z
dc.date.issued	2020
dc.identifier.citation	Goya-Jorge, Elizabeth Doan, T.Q. Scippo, M.L. Muller, M. Giner Pons, Rosa María Barigye, Stephen 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
dc.identifier.uri	https://hdl.handle.net/10550/74795
dc.description.abstract	The 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.
dc.language.iso	eng
dc.relation.ispartof	SAR and QSAR in Environmental Research, 2020, vol. 31, num. 3, p. 209-226
dc.subject	Toxicologia
dc.subject	Proteïnes
dc.subject	Estructura química
dc.title	Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective
dc.type	journal article	es_ES
dc.date.updated	2020-06-01T10:43:43Z
dc.identifier.doi	10.1080/1062936X.2019.1708460
dc.identifier.idgrec	138988
dc.embargo.terms	1 year
dc.rights.accessRights	open access	es_ES