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dc.contributor.authorGonzález Durruthy, Michael
dc.contributor.authorRial Silva, Ramón
dc.contributor.authorLiu, Zhen
dc.contributor.authorRuso Veiras, Juan Manuel
dc.date.accessioned2022-11-10T08:43:55Z
dc.date.available2022-11-10T08:43:55Z
dc.date.issued2022
dc.identifier.citationJournal of Molecular Liquids 366 (2022) 120370. https://doi.org/10.1016/j.molliq.2022.120370
dc.identifier.urihttp://hdl.handle.net/10347/29401
dc.description.abstractEffective and reliable prediction of allosteric molecular interactions involved in protein-ligand systems are essential to understand pharmacological modulation and toxicology processes that are driven by multiple factors covering from the atomistic to cellular level. Even though the interactions taking place within a defined biophysical environment are usually intricate and complex, having a preliminary knowledge of the structural determinant and biochemical function of target enzyme in the physiological or unbound state represent a step forward in the characterization of the forces involved these processes under interaction conditions as induced by drugs. In the present work, we tackle the study of relevant binding interactions between two well-recognized betablocker drugs and the lysozyme biological target from an experimental-computational perspective. In this way, molecular docking, machine learning and perturbation analysis combined with UV–vis and fluorescence measurements will allow us to determine the allosteric regulation and functional dynamics of lysozyme by binding propranolol and acebutolol
dc.description.sponsorshipThe authors acknowledge Ministerio de Ciencia e Innovación (PID2019-111327GB-100)
dc.language.isoeng
dc.publisherElsevier
dc.rights© 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectBetablocker drugs
dc.subjectLysozyme
dc.subjectAllosteric interactions
dc.subjectMolecular docking
dc.titleLysozyme allosteric interactions with β-blocker drugs
dc.typejournal article
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2022.120370
dc.type.hasVersionVoR
dc.identifier.essn0167-7322
dc.rights.accessRightsopen access
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Física Aplicada
dc.description.peerreviewedSI
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-111327GB-100/ES/DISEÑO DE NANOBOTS DE CONTROL SENCILLO BASADOS EN AUTOENSAMBLAJE MOLECULAR ESPONTANEO


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© 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
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 © 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)





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