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dc.contributor.authorAuthorOsorio, Manuel I.
dc.contributor.authorAuthorYáñez, Osvaldo
dc.contributor.authorAuthorGallardo, Mauricio
dc.contributor.authorAuthorZuñiga-Bustos, Matías
dc.contributor.authorAuthorMulia-Rodríguez, Jorge
dc.contributor.authorAuthorLópez-Rendón, Roberto
dc.contributor.authorAuthorGarcía-Beltrán, Olimpo
dc.contributor.authorAuthorGonzález-Nilo, Fernando
dc.contributor.authorAuthorPérez-Donoso, José M.
dc.date.accessionedDate Accessioned2024-09-03T19:17:49Z
dc.date.availableDate Available2024-09-03T19:17:49Z
dc.date.issuedDate Issued2022
dc.identifier.citationReferencia BibliográficaPharmaceuticals, 15(8), 16 p.
dc.identifier.issnISSN1424-8247
dc.identifier.uriURIhttp://repositorio.udla.cl/xmlui/handle/udla/1369
dc.identifier.uriURIhttps://www.mdpi.com/journal/pharmaceuticals
dc.description.abstractAbstractThe rapid emergence and spread of new variants of coronavirus type 2, as well as the emergence of zoonotic viruses, highlights the need for methodologies that contribute to the search for new pharmacological treatments. In the present work, we searched for new SARS-CoV-2 papain-like protease inhibitors in the PubChem database, which has more than 100 million compounds. Based on the ligand efficacy index obtained by molecular docking, 500 compounds with higher affinity than another experimentally tested inhibitor were selected. Finally, the seven compounds with ADME parameters within the acceptable range for such a drug were selected. Next, molecular dynamics simulation studies at 200 ns, ΔG calculations using molecular mechanics with generalized Born and surface solvation, and quantum mechanical calculations were performed with the selected compounds. Using this in silico protocol, seven papain-like protease inhibitors are proposed: three compounds with similar free energy (D28, D04, and D59) and three compounds with higher binding free energy (D60, D99, and D06) than the experimentally tested inhibitor, plus one compound (D24) that could bind to the ubiquitin-binding region and reduce the effect on the host immune system. The proposed compounds could be used in in vitro assays, and the described protocol could be used for smart drug design.
dc.format.extentdc.format.extent16 páginas
dc.format.extentdc.format.extent5.968Mb
dc.format.mimetypedc.format.mimetypePDF
dc.language.isoLanguage ISOeng
dc.publisherPublisherMDPI
dc.rightsRightsCreative Commons Attribution License (CC BY)
dc.sourceSourcesPharmaceuticals
dc.subjectSubjectBinding free energy
dc.subjectSubjectDinámica molecular - Métodos de simulación
dc.subjectSubjectPapain-like protease of SARS-CoV-2
dc.subjectSubjectVirtual screening
dc.subject.lcshdc.subject.lcshDinámica molecular - Métodos de simulación
dc.titleTitleSearch for Novel Potent Inhibitors of the SARS-CoV-2 Papain-like Enzyme: A Computational Biochemistry Approach
dc.typeDocument TypeArtículo
dc.udla.catalogadordc.udla.catalogadorCBM
dc.udla.indexdc.udla.indexWoS
dc.udla.indexdc.udla.indexScience Citation Index Expanded
dc.udla.indexdc.udla.indexScopus
dc.udla.indexdc.udla.indexAcademic Search Ultimate
dc.udla.indexdc.udla.indexDOAJ
dc.udla.indexdc.udla.indexBiomedical Reference Collection: Corporate Edition
dc.udla.indexdc.udla.indexCAB Abstracts
dc.udla.indexdc.udla.indexEMBASE
dc.identifier.doidc.identifier.doi10.3390/ph15080986
dc.facultaddc.facultadFacultad de Ingeniería y Negocios


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