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Study of the aryl hydrocarbon receptor mediated effects through in silico modeling and in vitro bioassays

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Study of the aryl hydrocarbon receptor mediated effects through in silico modeling and in vitro bioassays

dc.contributor.advisor	Giner Pons, Rosa María
dc.contributor.advisor	Gozalbes Botella, Rafael
dc.contributor.advisor	Barigye, Stephen Jones
dc.contributor.author	Goya Jorge, Elizabeth
dc.contributor.other	Departament de Farmacologia	es_ES
dc.date.accessioned	2020-10-19T10:05:31Z
dc.date.available	2021-10-20T04:45:05Z
dc.date.issued	2020	es_ES
dc.date.submitted	20-10-2020	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/75898
dc.description.abstract	The aryl hydrocarbon receptor (AhR) is a cytoplasmatic sensor of diverse endogenous and exogenous substances. In a toxicological context, the former known as “dioxin receptor” has been investigated as a xenobiotic chemoreceptor and due to its roles in mediating carcinogenesis, endocrine disruption, among other immunological, hepatic, cardiovascular, and dermal toxicity mechanisms. The deep physiological implications of AhR in cellular proliferation, adhesion, division, differentiation, as well as in the reproductive, immunological and cardiovascular homeostasis have opened a new field of research in order to harness AhR’s pharmacological potential. Hence, AhR has become a therapeutic target of inflammatory, infectious, malignant, and immunological conditions. Toxicological and pharmacological fields could benefit from discovering novel AhR modulators to elucidate further on the chemical-biological implications of this crucial transcription factor. In this Thesis, the following objective was proposed in order to contribute to such understanding. General Objective: Evaluate diverse chemical compounds as modulators of AhR by means of in silico and in vitro methods. The general objective was concretized in specific aims distributed in the five Chapters of this Thesis as follow: Chapter 1. Review the literature on AhR mediated effects and the existing theoretical and experimental methods employed to study the structural and functional aspects of the receptor. Chapter 2. Develop and experimentally validate QSAR models to predict the AhR agonist activity of chemical compounds. Chapter 3. Analyze the dual effects of a set of benzothiazoles as AhR modulators and antimicrobial agents. Chapter 4. Evaluate a novel set of triarylmethane compounds as AhR ligands. Chapter 5. Study the AhR antagonism discovered in potentially harmful substances using computational methods.	es_ES
dc.description.abstract	The aryl hydrocarbon receptor (AhR) is a cytoplasmatic sensor of diverse endogenous and exogenous substances. In a toxicological context, the former known as “dioxin receptor” has been investigated as a xenobiotic chemoreceptor and due to its roles in mediating carcinogenesis, endocrine disruption, among other immunological, hepatic, cardiovascular, and dermal toxicity mechanisms. The deep physiological implications of AhR in cellular proliferation, adhesion, division, differentiation, as well as in the reproductive, immunological and cardiovascular homeostasis have opened a new field of research in order to harness AhR’s pharmacological potential. Hence, AhR has become a therapeutic target of inflammatory, infectious, malignant, and immunological conditions. Toxicological and pharmacological fields could benefit from discovering novel AhR modulators to elucidate further on the chemical-biological implications of this crucial transcription factor. In this Thesis, the following objective was proposed in order to contribute to such understanding. General Objective: Evaluate diverse chemical compounds as modulators of AhR by means of in silico and in vitro methods. The general objective was concretized in specific aims distributed in the five Chapters of this Thesis as follow: Chapter 1. Review the literature on AhR mediated effects and the existing theoretical and experimental methods employed to study the structural and functional aspects of the receptor. Chapter 2. Develop and experimentally validate QSAR models to predict the AhR agonist activity of chemical compounds. Chapter 3. Analyze the dual effects of a set of benzothiazoles as AhR modulators and antimicrobial agents. Chapter 4. Evaluate a novel set of triarylmethane compounds as AhR ligands. Chapter 5. Study the AhR antagonism discovered in potentially harmful substances using computational methods.	en_US
dc.format.extent	180 p.	es_ES
dc.language.iso	en	es_ES
dc.subject	aryl hydrocarbon receptor	es_ES
dc.subject	QSAR	es_ES
dc.subject	toxicophore	es_ES
dc.subject	antimicrobial	es_ES
dc.subject	endocrine disruptor	es_ES
dc.subject	transcription factor	es_ES
dc.subject	luciferase reporter gene assay	es_ES
dc.subject	molecular docking	es_ES
dc.title	Study of the aryl hydrocarbon receptor mediated effects through in silico modeling and in vitro bioassays	es_ES
dc.type	doctoral thesis	es_ES
dc.subject.unesco	UNESCO::CIENCIAS DE LA VIDA	es_ES
dc.subject.unesco	UNESCO::QUÍMICA	es_ES
dc.embargo.terms	1 year	es_ES