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dc.contributor.author
Adessi Cofré, Tonino Graziano
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Cantero, Jorge
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Ballesteros Casallas, Andres Camilo
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García, Manuela Emila
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Nicotra, Viviana Estela
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Paulino, Margot
dc.date.available
2023-10-26T16:13:18Z
dc.date.issued
2023-02
dc.identifier.citation
Adessi Cofré, Tonino Graziano; Cantero, Jorge; Ballesteros Casallas, Andres Camilo; García, Manuela Emila; Nicotra, Viviana Estela; et al.; Identification of potential biological target for trypanocidal sesquiterpene lactones derivatives; Taylor & Francis; Journal Of Biomolecular Structure & Dynamics; 2023; 2-2023; 1-15
dc.identifier.issn
0739-1102
dc.identifier.uri
http://hdl.handle.net/11336/216070
dc.description.abstract
Sesquiterpene lactones are natural products of the Asteraceae family that have shown trypanocidal activity against Trypanosoma cruzi, even exceeding the effectiveness of drugs used in the treatment of American trypanosomiasis. However, there is no agreement on their mechanism of action and their specificity to interact with parasite proteins. For this reason, we aimed to find biological targets that can interact with these compounds by reverse virtual screening with ligand pharmacophores and putative binding sites and the use of bioinformatic databases. Therefore, 41 possible biological targets were found, and four of them (with crystallized proteins), interfering directly or indirectly in the trypanosomatid redox system, were studied in detail. As a first approach, we focused on the study of trypanothione reductase, and protein-ligand interaction fingerprint analyses were performed to find binding site determinants that promote a possible inhibition of the enzyme. This study contributes to the understanding of one of the putative mechanisms of action of sesquiterpene lactones on one of the numerous suggested targets. Communicated by Ramaswamy H. Sarma.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
AMBROSIA TENUIFOLIA
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ASTERACEAE
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MOLECULAR DYNAMICS
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REVERSE VIRTUAL SCREENING
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SESQUITERPENE LACTONES
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TRYPANOSOMATIDAE
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Identification of potential biological target for trypanocidal sesquiterpene lactones derivatives
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-10-23T13:33:21Z
dc.journal.volume
2023
dc.journal.pagination
1-15
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Adessi Cofré, Tonino Graziano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
dc.description.fil
Fil: Cantero, Jorge. Universidad de la República; Uruguay. Universidad Nacional del Este; Paraguay
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Fil: Ballesteros Casallas, Andres Camilo. Universidad de la República; Uruguay
dc.description.fil
Fil: García, Manuela Emila. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
dc.description.fil
Fil: Nicotra, Viviana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
dc.description.fil
Fil: Paulino, Margot. Universidad de la República; Uruguay
dc.journal.title
Journal Of Biomolecular Structure & Dynamics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2183031
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/07391102.2023.2183031
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