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Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2
dc.contributor.author | Medrano Martin, Francisco Javier | |
dc.contributor.author | De la Hoz Rodríguez, Sergio | |
dc.contributor.author | Martí, Sergio | |
dc.contributor.author | Arafet Cruz, Kemel | |
dc.contributor.author | Schirmeister, Tanja | |
dc.contributor.author | Hammerschmidt, Stefan Josef | |
dc.contributor.author | Müller-Ruttloff, Christin | |
dc.contributor.author | González-Martínez, Águeda | |
dc.contributor.author | Santillana Heras, Elena | |
dc.contributor.author | Ziebuhr, John | |
dc.contributor.author | Romero Garrido, Antonio | |
dc.contributor.author | Zimmer, Collin | |
dc.contributor.author | Weldert, Annabelle Carolin | |
dc.contributor.author | Zimmermann, Robert | |
dc.contributor.author | Lodola, Alessio | |
dc.contributor.author | Świderek, Katarzyna | |
dc.contributor.author | Moliner, Vicent | |
dc.contributor.author | González, Florenci | |
dc.date.accessioned | 2024-03-13T12:14:23Z | |
dc.date.available | 2024-03-13T12:14:23Z | |
dc.date.issued | 2024-01-18 | |
dc.identifier.citation | Medrano, F.J., de la Hoz-Rodríguez, S., Martí, S. et al. Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2. Commun Chem 7, 15 (2024). https://doi.org/10.1038/s42004-024-01104-7 | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/206159 | |
dc.description.abstract | The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease (Mpro) represents one of the most attractive targets for the development of antiviral drugs. Herein we report peptidyl nitroalkenes exhibiting enzyme inhibitory activity against Mpro (Ki : 1–10 μM) good anti-SARS-CoV-2 infection activity in the low micromolar range (EC50: 1–12 μM) without significant toxicity. Additional kinetic studies of compounds FGA145, FGA146 and FGA147 show that all three compounds inhibit cathepsin L, denoting a possible multitarget effect of these compounds in the antiviral activity. Structural analysis shows the binding mode of FGA146 and FGA147 to the active site of the protein. Furthermore, our results illustrate that peptidyl nitroalkenes are effective covalent reversible inhibitors of the Mpro and cathepsin L, and that inhibitors FGA145, FGA146 and FGA147 prevent infection against SARS-CoV-2. | ca_CA |
dc.format.extent | 16 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Springer Nature | ca_CA |
dc.relation | SomUJIcontracovid crowdfunding campaign | ca_CA |
dc.rights | © The Author(s) 2024 | ca_CA |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | ca_CA |
dc.subject | COVID-19 | ca_CA |
dc.subject | antiviral drugs | ca_CA |
dc.subject | peptidyl nitroalkene | ca_CA |
dc.subject | protease | ca_CA |
dc.title | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2 | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1038/s42004-024-01104-7 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
project.funder.name | Consejo Superior de Investigaciones Científicas (CSIC) | ca_CA |
project.funder.name | Ministerio de Ciencia, Innovación y Universidades, Spain | ca_CA |
project.funder.name | Generalitat Valenciana | ca_CA |
project.funder.name | Fondo Social Europeo | ca_CA |
project.funder.name | University Medical Center Giessen and Marburg | ca_CA |
project.funder.name | von Behring-Röntgen-Stiftung | ca_CA |
project.funder.name | Deutsche Forschungsgemeinschaſt | ca_CA |
project.funder.name | Barcelona Supercomputing Center | ca_CA |
project.funder.name | European Regional Development Fund | ca_CA |
oaire.awardNumber | PIE-202020E224 | ca_CA |
oaire.awardNumber | PID2021-123332OB-C21 | ca_CA |
oaire.awardNumber | PID2019-107098RJ-I00 | ca_CA |
oaire.awardNumber | CIPROM/2021/079 | ca_CA |
oaire.awardNumber | SEJI/2020/007 | ca_CA |
oaire.awardNumber | UJI-B2020-03 | ca_CA |
oaire.awardNumber | UJI-B2021-71 | ca_CA |
oaire.awardNumber | RYC2020-030596-I | ca_CA |
oaire.awardNumber | 71_0016 | ca_CA |
oaire.awardNumber | 530813989 | ca_CA |
oaire.awardNumber | QH-2022-2-0004 | ca_CA |
oaire.awardNumber | QH-2022-3-0008 | ca_CA |
oaire.awardNumber | IDIFEDER/2021/02 | ca_CA |
dc.subject.ods | 3. Salud y bienestar | ca_CA |
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