Chemoinformatics profiling of the chromone nucleus as a MAO-B/A2AAR dual binding scaffold

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dc.contributor.authorCruz-Monteagudo, Maykel
dc.contributor.authorBorges, Fernanda
dc.contributor.authorCordeiro, M. Natália D. S.
dc.contributor.authorHelguera, Aliuska Morales
dc.contributor.authorTejera, Eduardo
dc.contributor.authorPaz-y-Miño, Cesar
dc.contributor.authorSánchez-Rodríguez, Aminael
dc.contributor.authorPerera-Sardiña, Yunier
dc.contributor.authorPerez-Castillo, Yunierkis
dc.date.accessioned2023-10-24T15:49:42Z
dc.date.available2023-10-24T15:49:42Z
dc.date.issued2017-11
dc.descriptionIndexación: Scopuses
dc.description.abstractBackground: In the context of the current drug discovery efforts to find disease modifying therapies for Parkinson’s disease (PD) the current single target strategy has proved inefficient. Consequently, the search for multi-potent agents is attracting more and more attention due to the multiple pathogenetic factors implicated in PD. Multiple evidences points to the dual inhibition of the monoamine oxidase B (MAO-B), as well as adenosine A2A receptor (A2AAR) blockade, as a promising approach to prevent the neurodegeneration involved in PD. Currently, only two chemical scaffolds has been proposed as potential dual MAO-B inhibitors/A2AAR antagonists (caffeine derivatives and benzothiazinones). Methods: In this study, we conduct a series of chemoinformatics analysis in order to evaluate and advance the potential of the chromone nucleus as a MAO-B/A2AAR dual binding scaffold. Results: The information provided by SAR data mining analysis based on network similarity graphs and molecular docking studies support the suitability of the chromone nucleus as a potential MAOB/ A2AAR dual binding scaffold. Additionally, a virtual screening tool based on a group fusion similarity search approach was developed for the prioritization of potential MAO-B/A2AAR dual binder candidates. Among several data fusion schemes evaluated, the MEAN-SIM and MIN-RANK GFSS approaches demonstrated to be efficient virtual screening tools. Then, a combinatorial library potentially enriched with MAO-B/A2AAR dual binding chromone derivatives was assembled and sorted by using the MIN-RANK and then the MEAN-SIM GFSS VS approaches. Conclusion: The information and tools provided in this work represent valuable decision making elements in the search of novel chromone derivatives with a favorable dual binding profile as MAOB inhibitors and A2AAR antagonists with the potential to act as a disease-modifying therapeutic for Parkinson’s disease. © 2017 Bentham Science Publishers.es
dc.description.urihttps://www-eurekaselect-com.recursosbiblioteca.unab.cl/article/81089
dc.identifier.citationCurrent Neuropharmacology Volume 15, Issue 8, Pages 1117 - 11351 November 2017es
dc.identifier.doi10.2174/1570159X15666170116145316
dc.identifier.issn1570-159X
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53586
dc.language.isoenes
dc.publisherBentham Science Publishers B.V.es
dc.rights.licenseCC BY 4.0 DEED
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectA2A adenosine receptores
dc.subjectChemoinformaticses
dc.subjectChromoneses
dc.subjectDual-target binderes
dc.subjectMonoamine oxidase Bes
dc.subjectParkinson’s diseasees
dc.titleChemoinformatics profiling of the chromone nucleus as a MAO-B/A2AAR dual binding scaffoldes
dc.typeArtículoes
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