Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives
Editor(es): Geronikaki, A.
Resumen:
Infections caused by Fasciola species are widely distributed in cattle and sheep causing significant economic losses, and are emerging as human zoonosis with increasing reports of human cases, especially in children in endemic areas. The current treatment is chemotherapeutic, triclabendazole being the drug of preference since it is active against all parasite stages. Due to the emergence of resistance in several countries, the discovery of new chemical entities with fasciolicidal activity is urgently needed. In our continuous search for new fasciolicide compounds, we identified and characterized six quinoxaline 1,4-di-N-oxide derivatives from our in-house library. We selected them from a screening of novel inhibitors against FhCL1 and FhCL3 proteases, two essential enzymes secreted by juvenile and adult flukes. We report compounds C7, C17, C18, C19, C23, and C24 with an IC50 of less than 10 µM in at least one cathepsin. We studied their binding kinetics in vitro and their enzyme-ligand interactions in silico by molecular docking and molecular dynamic (MD) simulations. These compounds readily kill newly excysted juveniles in vitro and have low cytotoxicity in a Hep-G2 cell line and bovine spermatozoa. Our findings are valuable for the development of new chemotherapeutic approaches against fascioliasis, and other pathologies involving cysteine proteases.
2019 | |
Fasciola hepatica Cathepsin L Quinoxaline 1,4-di-N-oxides Small molecule inhibitors Molecular docking |
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Inglés | |
Universidad de la República | |
COLIBRI | |
https://hdl.handle.net/20.500.12008/28671 | |
Acceso abierto | |
Licencia Creative Commons Atribución (CC - By 4.0) |
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---|---|
author | Ferraro, Florencia |
author2 | Merlino Mellognio, Alicia Beatriz Gil, Jorge Cerecetto, Hugo Corvo, Ileana Cabrera Cedrés, Mauricio Andrés |
author2_role | author author author author author |
author_facet | Ferraro, Florencia Merlino Mellognio, Alicia Beatriz Gil, Jorge Cerecetto, Hugo Corvo, Ileana Cabrera Cedrés, Mauricio Andrés |
author_role | author |
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collection | COLIBRI |
dc.contributor.filiacion.none.fl_str_mv | Ferraro Florencia, Universidad de la República (Uruguay). CENUR. Merlino Mellognio Alicia Beatriz, Universidad de la República (Uruguay). Facultad de Ciencias. Instituto de Química Biológica. Gil Jorge, Universidad de la República (Uruguay). CENUR. Cerecetto Hugo, Universidad de la República (Uruguay). Facultad de Ciencias. Centro de Investigaciones Nucleares. Corvo Ileana, Universidad de la República (Uruguay). CENUR. Cabrera Cedrés Mauricio Andrés, Universidad de la República (Uruguay). CENUR. |
dc.creator.editor.none.fl_str_mv | Geronikaki, A. |
dc.creator.none.fl_str_mv | Ferraro, Florencia Merlino Mellognio, Alicia Beatriz Gil, Jorge Cerecetto, Hugo Corvo, Ileana Cabrera Cedrés, Mauricio Andrés |
dc.date.accessioned.none.fl_str_mv | 2021-07-22T13:30:26Z |
dc.date.available.none.fl_str_mv | 2021-07-22T13:30:26Z |
dc.date.issued.none.fl_str_mv | 2019 |
dc.description.abstract.none.fl_txt_mv | Infections caused by Fasciola species are widely distributed in cattle and sheep causing significant economic losses, and are emerging as human zoonosis with increasing reports of human cases, especially in children in endemic areas. The current treatment is chemotherapeutic, triclabendazole being the drug of preference since it is active against all parasite stages. Due to the emergence of resistance in several countries, the discovery of new chemical entities with fasciolicidal activity is urgently needed. In our continuous search for new fasciolicide compounds, we identified and characterized six quinoxaline 1,4-di-N-oxide derivatives from our in-house library. We selected them from a screening of novel inhibitors against FhCL1 and FhCL3 proteases, two essential enzymes secreted by juvenile and adult flukes. We report compounds C7, C17, C18, C19, C23, and C24 with an IC50 of less than 10 µM in at least one cathepsin. We studied their binding kinetics in vitro and their enzyme-ligand interactions in silico by molecular docking and molecular dynamic (MD) simulations. These compounds readily kill newly excysted juveniles in vitro and have low cytotoxicity in a Hep-G2 cell line and bovine spermatozoa. Our findings are valuable for the development of new chemotherapeutic approaches against fascioliasis, and other pathologies involving cysteine proteases. |
dc.description.es.fl_txt_mv | This article belongs to the Special Issue Recent Trends on Enzymes Inhibitors and Activators in Drug Research II |
dc.format.extent.es.fl_str_mv | 19 h. |
dc.format.mimetype.es.fl_str_mv | application/pdf |
dc.identifier.citation.es.fl_str_mv | Ferraro, F, Merlino Mellognio, A, Gil, J, y otros "Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives". Molecules. [en línea] 2019, 24(13): 2348. DOI: 10.3390/molecules24132348 |
dc.identifier.doi.none.fl_str_mv | 10.3390/molecules24132348 |
dc.identifier.issn.none.fl_str_mv | 1420-3049 |
dc.identifier.uri.none.fl_str_mv | https://hdl.handle.net/20.500.12008/28671 |
dc.language.iso.none.fl_str_mv | en eng |
dc.publisher.es.fl_str_mv | MDPI |
dc.relation.ispartof.es.fl_str_mv | Molecules, 2019, 24(13): 2348 |
dc.rights.license.none.fl_str_mv | Licencia Creative Commons Atribución (CC - By 4.0) |
dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
dc.source.none.fl_str_mv | reponame:COLIBRI instname:Universidad de la República instacron:Universidad de la República |
dc.subject.en.fl_str_mv | Quinoxaline 1,4-di-N-oxides Small molecule inhibitors Molecular docking |
dc.subject.es.fl_str_mv | Fasciola hepatica Cathepsin L |
dc.title.none.fl_str_mv | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
dc.type.es.fl_str_mv | Artículo |
dc.type.none.fl_str_mv | info:eu-repo/semantics/article |
dc.type.version.none.fl_str_mv | info:eu-repo/semantics/publishedVersion |
description | This article belongs to the Special Issue Recent Trends on Enzymes Inhibitors and Activators in Drug Research II |
eu_rights_str_mv | openAccess |
format | article |
id | COLIBRI_f2b256dde539f78fc8a2222f7f2eb7d4 |
identifier_str_mv | Ferraro, F, Merlino Mellognio, A, Gil, J, y otros "Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives". Molecules. [en línea] 2019, 24(13): 2348. DOI: 10.3390/molecules24132348 1420-3049 10.3390/molecules24132348 |
instacron_str | Universidad de la República |
institution | Universidad de la República |
instname_str | Universidad de la República |
language | eng |
language_invalid_str_mv | en |
network_acronym_str | COLIBRI |
network_name_str | COLIBRI |
oai_identifier_str | oai:colibri.udelar.edu.uy:20.500.12008/28671 |
publishDate | 2019 |
reponame_str | COLIBRI |
repository.mail.fl_str_mv | mabel.seroubian@seciu.edu.uy |
repository.name.fl_str_mv | COLIBRI - Universidad de la República |
repository_id_str | 4771 |
rights_invalid_str_mv | Licencia Creative Commons Atribución (CC - By 4.0) |
spelling | Ferraro Florencia, Universidad de la República (Uruguay). CENUR.Merlino Mellognio Alicia Beatriz, Universidad de la República (Uruguay). Facultad de Ciencias. Instituto de Química Biológica.Gil Jorge, Universidad de la República (Uruguay). CENUR.Cerecetto Hugo, Universidad de la República (Uruguay). Facultad de Ciencias. Centro de Investigaciones Nucleares.Corvo Ileana, Universidad de la República (Uruguay). CENUR.Cabrera Cedrés Mauricio Andrés, Universidad de la República (Uruguay). CENUR.2021-07-22T13:30:26Z2021-07-22T13:30:26Z2019Ferraro, F, Merlino Mellognio, A, Gil, J, y otros "Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives". Molecules. [en línea] 2019, 24(13): 2348. DOI: 10.3390/molecules241323481420-3049https://hdl.handle.net/20.500.12008/2867110.3390/molecules24132348This article belongs to the Special Issue Recent Trends on Enzymes Inhibitors and Activators in Drug Research IIInfections caused by Fasciola species are widely distributed in cattle and sheep causing significant economic losses, and are emerging as human zoonosis with increasing reports of human cases, especially in children in endemic areas. The current treatment is chemotherapeutic, triclabendazole being the drug of preference since it is active against all parasite stages. Due to the emergence of resistance in several countries, the discovery of new chemical entities with fasciolicidal activity is urgently needed. In our continuous search for new fasciolicide compounds, we identified and characterized six quinoxaline 1,4-di-N-oxide derivatives from our in-house library. We selected them from a screening of novel inhibitors against FhCL1 and FhCL3 proteases, two essential enzymes secreted by juvenile and adult flukes. We report compounds C7, C17, C18, C19, C23, and C24 with an IC50 of less than 10 µM in at least one cathepsin. We studied their binding kinetics in vitro and their enzyme-ligand interactions in silico by molecular docking and molecular dynamic (MD) simulations. These compounds readily kill newly excysted juveniles in vitro and have low cytotoxicity in a Hep-G2 cell line and bovine spermatozoa. Our findings are valuable for the development of new chemotherapeutic approaches against fascioliasis, and other pathologies involving cysteine proteases.Submitted by Verdun Juan Pablo (jverdun@fcien.edu.uy) on 2021-07-16T21:23:07Z No. of bitstreams: 2 license_rdf: 19875 bytes, checksum: 9fdbed07f52437945402c4e70fa4773e (MD5) 10.3390molecules24132348.pdf: 8608895 bytes, checksum: ad6691dc520ac8452701f2cc91361b6f (MD5)Approved for entry into archive by Faget Cecilia (lfaget@fcien.edu.uy) on 2021-07-22T13:18:00Z (GMT) No. of bitstreams: 2 license_rdf: 19875 bytes, checksum: 9fdbed07f52437945402c4e70fa4773e (MD5) 10.3390molecules24132348.pdf: 8608895 bytes, checksum: ad6691dc520ac8452701f2cc91361b6f (MD5)Made available in DSpace by Luna Fabiana (fabiana.luna@seciu.edu.uy) on 2021-07-22T13:30:26Z (GMT). No. of bitstreams: 2 license_rdf: 19875 bytes, checksum: 9fdbed07f52437945402c4e70fa4773e (MD5) 10.3390molecules24132348.pdf: 8608895 bytes, checksum: ad6691dc520ac8452701f2cc91361b6f (MD5) Previous issue date: 201919 h.application/pdfenengMDPIMolecules, 2019, 24(13): 2348Las obras depositadas en el Repositorio se rigen por la Ordenanza de los Derechos de la Propiedad Intelectual de la Universidad de la República.(Res. Nº 91 de C.D.C. de 8/III/1994 – D.O. 7/IV/1994) y por la Ordenanza del Repositorio Abierto de la Universidad de la República (Res. Nº 16 de C.D.C. de 07/10/2014)info:eu-repo/semantics/openAccessLicencia Creative Commons Atribución (CC - By 4.0)Fasciola hepaticaCathepsin LQuinoxaline 1,4-di-N-oxidesSmall molecule inhibitorsMolecular dockingCathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivativesArtículoinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionreponame:COLIBRIinstname:Universidad de la Repúblicainstacron:Universidad de la RepúblicaFerraro, FlorenciaMerlino Mellognio, Alicia BeatrizGil, JorgeCerecetto, HugoCorvo, IleanaCabrera Cedrés, Mauricio AndrésGeronikaki, A.LICENSElicense.txtlicense.txttext/plain; charset=utf-84267http://localhost:8080/xmlui/bitstream/20.500.12008/28671/5/license.txt6429389a7df7277b72b7924fdc7d47a9MD55CC-LICENSElicense_urllicense_urltext/plain; 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- Universidad de la Repúblicafalse |
spellingShingle | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives Ferraro, Florencia Fasciola hepatica Cathepsin L Quinoxaline 1,4-di-N-oxides Small molecule inhibitors Molecular docking |
status_str | publishedVersion |
title | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
title_full | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
title_fullStr | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
title_full_unstemmed | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
title_short | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
title_sort | Cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-Oxide derivatives |
topic | Fasciola hepatica Cathepsin L Quinoxaline 1,4-di-N-oxides Small molecule inhibitors Molecular docking |
url | https://hdl.handle.net/20.500.12008/28671 |