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Inhibition studies on the human 20S proteasome: molecular insights from a computational approach
dc.contributor | Universitat Jaume I. Escola de Doctorat | |
dc.contributor.author | Serrano Aparicio, Natalia | |
dc.date.accessioned | 2022-02-11T10:48:30Z | |
dc.date.accessioned | 2024-07-15T12:17:26Z | |
dc.date.available | 2022-02-11T10:48:30Z | |
dc.date.available | 2024-07-15T12:17:26Z | |
dc.date.issued | 2022-02-01 | |
dc.identifier.uri | http://hdl.handle.net/10803/673472 | |
dc.description | Compendi d'articles, Doctorat internacional | |
dc.description.abstract | The human 20S proteasome activity and malfunction has been related to numerous diseases and validated as a protein target for inhibition in the treatment of cancer, with three proteasome inhibitors approved as a drug. But these compounds could be improved, since usually the molecular mechanism of action is unknown. Thus, computational studies can clarify the mode of action of proteasome inhibitors, helping to understand the system and improve the inhibition process The present thesis is devoted to understand the mode of action of two classes of covalent inhibitors of the 20S proteasome, α,β-epoxyketones and γ-lactam-β-lactones. Molecular dynamics simulations with hybrid QM/MM potentials have been used to characterize the free energy landscape for the inhibition mechanism of these compounds and to provide the structures necessary to analyze and understand the inhibition process in the β5 active site of the proteasome, providing valuable knowledge to optimize the compounds into more efficient inhibitors. | |
dc.format.extent | 287 p. | |
dc.format.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | Universitat Jaume I | |
dc.source | TDX (Tesis Doctorals en Xarxa) | |
dc.subject | 20S proteasome | |
dc.subject | Covalent inhibitors | |
dc.subject | QM/MM | |
dc.subject | Drug design | |
dc.subject | Computational modelling | |
dc.subject.other | Ciències naturals, químiques, físiques i matemàtiques | |
dc.title | Inhibition studies on the human 20S proteasome: molecular insights from a computational approach | |
dc.type | info:eu-repo/semantics/doctoralThesis | |
dc.type | info:eu-repo/semantics/publishedVersion | |
dc.identifier.doi | http://dx.doi.org/10.6035/14122.2022.684242 | |
dc.subject.udc | 544 | |
dc.subject.udc | 577 | |
dc.contributor.director | Moliner Ibáñez, Vicente | |
dc.contributor.director | Świderek, Katarzyna Patrycja | |
dc.rights.license | L'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by-nc/4.0/ | |
dc.rights.accessLevel | info:eu-repo/semantics/openAccess | |
dc.embargo.terms | cap | |
dc.contributor.tutor | Martí Forés, Sergio | |
dc.description.degree | Programa de Doctorat en Química Teòrica i Modelització Computacional |
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