Mostrar el registro sencillo del ítem
dc.contributor.author
Gómez Chávez, José Leonardo
dc.contributor.author
Conti, German Andrés
dc.contributor.author
Miranda, Matias Orlando
dc.contributor.author
Angelina, Emilio Luis
dc.contributor.author
Peruchena, Nelida Maria
dc.date.available
2024-11-12T15:56:22Z
dc.date.issued
2023
dc.identifier.citation
Ligand-Protein Interactions of Cymbopogon citratus Compounds and Their Implications for Chagas Disease Treatment; XIII Argentine Congress of Bioinformatics and Computational Biology; XIII International Conference of the Iberoamerican Society of Bioinformatics; III Annual Meeting of the Ibero-American Artificial Intelligence Network for Big BioData; Rosario; Argentina; 2023; 65-65
dc.identifier.isbn
978-987-48989-7-5
dc.identifier.uri
http://hdl.handle.net/11336/248031
dc.description.abstract
Background: The chronic stage of Chagas disease is characterized by severe cardiomyopathy caused by infection with the parasite Trypanosoma cruzi. Through molecular dynamics simulations, compounds derived from Cymbopogon citratus have demonstrated promising potential as ligands for proteins involved in this stage of the disease, displaying favorable binding energies. These interactions between the ligand-protein complexes may explain the observed effects of relieving this pathology by reducing amastigote nets and inflammatory infiltrates in the cardiac tissue of mice.In this study, we analyzed the key interactions between compounds derived from Cymbopogon citratus and the most significant proteins associated with Chagas disease in mice.Results: Ptgs2, Hck, and Csf1r complexes have demonstrated excellent binding free energies (ΔGbind) compared to specific inhibitors targeting these proteins. An analysis based on Quantum Theory of Atoms in Molecules (QTAIM) revealed that, in the case of Ptgs2, it exhibits a high affinity for binding to molecules with both a polar and non-polar (unsaturated) moiety, such as certain terpenes. This is attributed to the characteristic triad in its active site, consisting of arginine, tyrosine, and aspartic acid, which can attract the polar part of ligands. Furthermore, due to the presence of numerous non-polar residues in the active site, a significant number of non-polar interactions are formed, stabilizing the interaction with the formed complexes.Similarly, Hck and Csf1r also show a strong tendency to bind to terpenes with structural unsaturations, leading to the formation of numerous non-polar interactions within the complexes. Although these non-polar interactions are weaker compared to polar interactions, they still contribute to stabilizing and forming a high affinity with these complexes.Conclusions: This study highlights the importance of interactions between compounds derived from Cymbopogon citratus and key proteins involved in Chagas disease in mice. Furthermore, the fact that multiple compounds bind to different target proteins suggests that the observed alleviation of symptoms in the chronic phase of Chagas disease may be due to a collective action of multiple molecules on different targets. These findings encourage further investigation of Cymbopogon citratus as a potential alternative for Chagas disease treatment.
dc.format
application/pdf
dc.language.iso
spa
dc.publisher
Asociación Argentina de Bioinformática y Biología Computacional
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
TRYPANOSOMA CRUZI
dc.subject
NETWORK PHARMACOLOGY
dc.subject
TERPENES
dc.subject
VIRTUAL SCREENING
dc.subject
QTAIM
dc.subject.classification
Ciencias de la Información y Bioinformática
dc.subject.classification
Ciencias de la Computación e Información
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Ligand-Protein Interactions of Cymbopogon citratus Compounds and Their Implications for Chagas Disease Treatment
dc.type
info:eu-repo/semantics/publishedVersion
dc.type
info:eu-repo/semantics/conferenceObject
dc.type
info:ar-repo/semantics/documento de conferencia
dc.date.updated
2024-02-09T14:22:58Z
dc.journal.pagination
65-65
dc.journal.pais
Argentina
dc.journal.ciudad
Ciudad Autónoma de Buenos Aires
dc.description.fil
Fil: Gómez Chávez, José Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Conti, German Andrés. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Miranda, Matias Orlando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Angelina, Emilio Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://2023.a2b2c.org.ar/BookOfAbstracts2023.pdf
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://2023.a2b2c.org.ar/
dc.conicet.rol
Autor
dc.conicet.rol
Autor
dc.conicet.rol
Autor
dc.conicet.rol
Autor
dc.conicet.rol
Autor
dc.coverage
Internacional
dc.type.subtype
Congreso
dc.description.nombreEvento
XIII Argentine Congress of Bioinformatics and Computational Biology; XIII International Conference of the Iberoamerican Society of Bioinformatics; III Annual Meeting of the Ibero-American Artificial Intelligence Network for Big BioData
dc.date.evento
2023-11-01
dc.description.ciudadEvento
Rosario
dc.description.paisEvento
Argentina
dc.type.publicacion
Book
dc.description.institucionOrganizadora
Asociación Argentina de Bioinformática y Biología Computacional
dc.source.libro
Book of Abstracts: XIII Argentine Congress of Bioinformatics and Computational Biology; XIII International Conference of the Iberoamerican Society of Bioinformatics; III Annual Meeting of the Ibero-American Artificial Intelligence Network for Big BioData
dc.date.eventoHasta
2023-11-03
dc.type
Congreso
Archivos asociados