Identificador persistente para citar o vincular este elemento:
http://hdl.handle.net/10662/20176
Registro completo de Metadatos
Campo DC | Valor | idioma |
---|---|---|
dc.contributor.author | Morales-Jadán, Diana | - |
dc.contributor.author | Blanco Salas, José | - |
dc.contributor.author | Ruiz-Téllez, Trinidad | - |
dc.contributor.author | Centeno, Francisco | - |
dc.date.accessioned | 2024-02-07T09:40:41Z | - |
dc.date.available | 2024-02-07T09:40:41Z | - |
dc.date.issued | 2020 | - |
dc.identifier.uri | http://hdl.handle.net/10662/20176 | - |
dc.description.abstract | This paper is focused on demonstrating with a real case that Ethnobotany added to Bioinformatics is a promising tool for new drugs search. It encourages the in silico investigation of “challua kaspi”, a medicinal kichwa Amazonian plant (Aspidosperma spruceanum) against a Neglected Tropical Disease, leishmaniasis. The illness affects over 150 million people especially in subtropical regions, there is no vaccination and conventional treatments are unsatisfactory. In attempts to find potent and safe inhibitors of its etiological agent, Leishmania, we recovered the published traditional knowledge on kichwa antimalarials and selected three A. spruceanum alkaloids, (aspidoalbine, aspidocarpine and tubotaiwine), to evaluate by molecular docking their activity upon five Leishmania targets: DHFR-TS, PTR1, PK, HGPRT and SQS enzymes. Our simulation results suggest that aspidoalbine interacts competitively with the five targets, with a greater affinity for the active site of PTR1 than some physiological ligands. Our virtual data also point to the demonstration of few side effects. The predicted binding free energy has a greater affinity to Leishmania proteins than to their homologous in humans (TS, DHR, PKLR, HGPRT and SQS), and there is no match with binding pockets of physiological importance. Keys for the in silico protocols applied are included in order to offer a standardized method replicable in other cases. Apocynaceae having ethnobotanical use can be virtually tested as molecular antileishmaniasis new drugs. | es_ES |
dc.description.sponsorship | This research was partially funded by the Government of Extremadura (Spain) and the European Union through the actions “Apoyos a los Planes de Actuación de los Grupos de Investigación Catalogados de la Junta de Extremadura: FEDER GR18169 and GR18116”. | - |
dc.format.extent | 20 p. | es_ES |
dc.format.mimetype | application/pdf | en_US |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | - |
dc.rights | Atribución 4.0 Internacional | * |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | * |
dc.subject | Aspidosperma spruceanum | es_ES |
dc.subject | Aspidoalbina | es_ES |
dc.subject | Aspidocarpina | es_ES |
dc.subject | Aspidocarpine | es_ES |
dc.subject | Tubotaivina | es_ES |
dc.subject | Tubotaiwine | es_ES |
dc.subject | En silice | es_ES |
dc.subject | In silico | es_ES |
dc.subject | Plegamiento | es_ES |
dc.subject | Folding | es_ES |
dc.subject | Ajuste molecular | es_ES |
dc.subject | Docking | es_ES |
dc.subject | Dianas de Leishmania | es_ES |
dc.subject | Leishmania targets | es_ES |
dc.title | Three alkaloids from an apocynaceae species, "Aspidosperma spruceanum" as antileishmaniasis agents by in silico demo-case studies | es_ES |
dc.type | article | es_ES |
dc.description.version | peerReviewed | es_ES |
europeana.type | TEXT | en_US |
dc.rights.accessRights | openAccess | es_ES |
dc.subject.unesco | 2417Biología Vegetal | - |
dc.subject.unesco | 2417.14Genética Vegetal | - |
europeana.dataProvider | Universidad de Extremadura. España | es_ES |
dc.identifier.bibliographicCitation | Morales-Jadán D, Blanco-Salas J, Ruiz-Téllez T, Centeno F. Three Alkaloids from an Apocynaceae Species, Aspidosperma spruceanum as Antileishmaniasis Agents by In Silico Demo-case Studies. Plants. 2020; 9(8):983. https://doi.org/10.3390/plants9080983 | - |
dc.type.version | acceptedVersion | es_ES |
dc.contributor.affiliation | Universidad de Extremadura. Departamento de Bioquímica, Biología Molecular y Genética | es_ES |
dc.contributor.affiliation | Universidad de Extremadura. Departamento de Biología Vegetal, Ecología y Ciencias de la Tierra | - |
dc.relation.publisherversion | http://dx.doi.org/10.3390/plants9080983 | es_ES |
dc.identifier.doi | 10.3390/plants9080983 | - |
dc.identifier.publicationtitle | Plants | es_ES |
dc.identifier.publicationissue | 9 | es_ES |
dc.identifier.publicationfirstpage | 1 | es_ES |
dc.identifier.publicationlastpage | 20 | es_ES |
dc.identifier.orcid | 0000-0001-6154-5424 | es_ES |
dc.identifier.orcid | 0000-0002-2013-4132 | - |
dc.identifier.orcid | 0000-0001-6525-4448 | - |
dc.identifier.orcid | 0000-0001-8829-1559 | - |
Colección: | DBVET - Artículos DBYBM - Artículos |
Archivos
Archivo | Descripción | Tamaño | Formato | |
---|---|---|---|---|
plants9080983.pdf | 15,71 MB | Adobe PDF | Descargar |
Este elemento está sujeto a una licencia Licencia Creative Commons