In Silico Design of a Peptide Receptor for Dopamine Recognition

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dc.contributor.authorRodriguez Salazar, Luna
dc.contributor.authorGuevara Pulido, James
dc.contributor.authorCifuentes, Andrés
dc.date.accessioned2021-03-02T14:26:29Z
dc.date.available2021-03-02T14:26:29Z
dc.date.issued2020
dc.description.abstractenglishAbstract: Dopamine (DA) is an important neurotransmitter with a fundamental role in regulatory functions related to the central, peripheral, renal, and hormonal nervous systems. Dopaminergic neurotransmission dysfunctions are commonly associated with several diseases; thus, in situ quantification of DA is a major challenge. To achieve this goal, enzyme-based biosensors have been employed for substrate recognition in the past. However, due to their sensitivity to changes in temperature and pH levels, new peptide bioreceptors have been developed. Therefore, in this study, four bioreceptors were designed in silico to exhibit a higher a_nity for DA than the DA transporters (DATs). The design was based on the hot spots of the active sites of crystallized enzyme structures that are physiologically related to DA. The a_nities between the chosen targets and designed bioreceptors were calculated using AutoDock Vina. Additionally, the binding free energy, DG, of the dopamine-4xp1 complex was calculated by molecular dynamics (MD). This value presented a direct relationship with the E_refine value obtained from molecular docking based on the DG functions obtained from MOE of the promising bioreceptors. The control variables in the design were amino acids, bond type, steric volume, stereochemistry, a_nity, and interaction distances. As part of the results, three out of the four bioreceptor candidates presented promising values in terms of DA a_nity and distance.eng
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.3390/molecules25235509
dc.identifier.instnameinstname:Universidad El Bosquespa
dc.identifier.issn1420-3049
dc.identifier.reponamereponame:Repositorio Institucional Universidad El Bosquespa
dc.identifier.repourlrepourl:https://repositorio.unbosque.edu.co
dc.identifier.urihttps://hdl.handle.net/20.500.12495/5496
dc.language.isoeng
dc.publisherMDPIspa
dc.publisher.journalMoleculesspa
dc.relation.ispartofseriesMolecules, 1420-3049, Vol. 25, Nro. 23, 2020spa
dc.relation.urihttps://www.researchsquare.com/article/rs-8732/v1
dc.rightsAttribution 4.0 International*
dc.rights.accessrightshttps://purl.org/coar/access_right/c_abf2
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.rights.accessrightsAcceso abierto
dc.rights.creativecommons2020
dc.rights.localAcceso abiertospa
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.subject.keywordsIn silicospa
dc.subject.keywordsDopaminespa
dc.subject.keywordsMolecular dockingspa
dc.subject.keywordsMolecular dynamicsspa
dc.subject.keywordsBioreceptorspa
dc.titleIn Silico Design of a Peptide Receptor for Dopamine Recognitionspa
dc.title.translatedIn Silico Design of a Peptide Receptor for Dopamine Recognitionspa
dc.type.coarhttps://purl.org/coar/resource_type/c_6501
dc.type.driverinfo:eu-repo/semantics/article
dc.type.hasversioninfo:eu-repo/semantics/publishedVersion
dc.type.localArtículo de revista

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