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dc.contributor.authorRubio Martínez, Jaime
dc.contributor.authorJiménez Alesanco, Ana
dc.contributor.authorCeballos Laita, Laura
dc.contributor.authorOrtega Alarcón, David
dc.contributor.authorVega, Sonia
dc.contributor.authorCalvo, Cristina
dc.contributor.authorBenítez García, Cristina
dc.contributor.authorAbian, Olga
dc.contributor.authorVelázquez Campoy, Adrián
dc.contributor.authorThomson, Timothy M.
dc.contributor.authorGranadino Roldán, José Manuel
dc.contributor.authorGómez Gutiérrez, Patricia
dc.contributor.authorPérez González, Juan Jesús
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2022-03-17T13:43:54Z
dc.date.available2022-11-22T01:28:29Z
dc.date.issued2021-11-22
dc.identifier.citationRubio, J. [et al.]. Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening. "Journal of chemical information and modeling", 22 Novembre 2021, vol. 61, núm. 12, p. 6094-6106.
dc.identifier.issn1549-9596
dc.identifier.urihttp://hdl.handle.net/2117/364392
dc.description.abstractSARS-CoV-2 is a type of coronavirus responsible for the international outbreak of respiratory illness termed COVID-19 that forced the World Health Organization to declare a pandemic infectious disease situation of international concern at the beginning of 2020. The need for a swift response against COVID-19 prompted to consider different sources to identify bioactive compounds that can be used as therapeutic agents, including available drugs and natural products. Accordingly, this work reports the results of a virtual screening process aimed at identifying antiviral natural product inhibitors of the SARS-CoV-2 Mpro viral protease. For this purpose, ca. 2000 compounds of the Selleck database of Natural Compounds were the subject of an ensemble docking process targeting the Mpro protease. Molecules that showed binding to most of the protein conformations were retained for a further step that involved the computation of the binding free energy of the ligand-Mpro complex along a molecular dynamics trajectory. The compounds that showed a smooth binding free energy behavior were selected for in vitro testing. From the resulting set of compounds, five compounds exhibited an antiviral profile, and they are disclosed in the present work.
dc.format.extent13 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subject.lcshCOVID-19 (Disease)
dc.subject.otherFree energy
dc.subject.otherPeptides and proteins
dc.subject.otherLigands
dc.subject.otherMonomers
dc.subject.otherInhibitors
dc.titleDiscovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening
dc.typeArticle
dc.subject.lemacCOVID-19 (Malaltia)
dc.contributor.groupUniversitat Politècnica de Catalunya. GBMI - Grup de Biotecnologia Molecular i Industrial
dc.identifier.doi10.1021/acs.jcim.1c00951
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jcim.1c00951
dc.rights.accessOpen Access
local.identifier.drac32540077
dc.description.versionPostprint (author's final draft)
local.citation.authorRubio, J.; Jiménez , A.; Ceballos, L.; Ortega, D.; Vega, S.; Calvo, C.; Benítez, C.; Abian, O.; Velázquez, A.; Thomson, T.; Granadino, J.; Gomez, P.; Perez, J.
local.citation.publicationNameJournal of chemical information and modeling
local.citation.volume61
local.citation.number12
local.citation.startingPage6094
local.citation.endingPage6106


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