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dc.coverage.spatial | Colombia | es_CO |
dc.creator | Maldonado Rojas, Wilson | |
dc.creator | Marrero Ponce, Yovani | |
dc.creator | Olivero Vebel, Jesús | |
dc.date.accessioned | 2019-04-02T14:42:38Z | |
dc.date.available | 2019-04-02T14:42:38Z | |
dc.date.issued | 2015 | |
dc.identifier.uri | http://repositorio.colciencias.gov.co/handle/11146/34217 | |
dc.description | Artículo pre-print | es_CO |
dc.description.abstract | The searching of DNA methyltransferases inhibitors (DNMTs), therapeutic targets in cancer, is currently a scientific priority. However, only two DNMTs inhibitors have been approved as anticancer drugs, although with some restrictions. Natural products (NPs) are a promising source of drugs due to their wide molecular diversity and low toxicity. In order to find NPs with novel chemotypes for inhibitors of DNMTs, in this study an in silico searching was performed using a combination of QSAR and protein-ligand docking. A set of 47 compounds with known activity against these enzymes was used to construct a discriminating model of active/inactive molecules (93% accuracy), based on physicochemical descriptors generated by the DRAGON program. This classifier was used to identify potential DNMTs inhibitors on 800 NPs from the NatProd Collection (www.msdiscovery.com/natprod.html). 447 selected compounds were docked on two human DNMTs structures (DNMT1:3SWR and DNMT3A:2QRV) using AutoDock Vina and Surflex-Dock programs, with subsequent prioritization according to their score values, contact patterns at 4 Å and molecular diversity from clustering (k-means). Six NPs with novel chemotypes were identified as virtual hits against DNMTs, including 9,10-dihydro 12-hydroxygambogic, phloridzin, 2',4'-dihydroxychalcone 4'-glucoside, daunorubicin, pyrromycin and centaurein. The methodology proposed in this study is an innovative computational tool for identifying DNMT inhibitors, useful in the design of more potent and selective anticancer drugs. | een_CO |
dc.description.sponsorship | Departamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colciencias | es_CO |
dc.format | es_CO | |
dc.format.extent | 36 páginas | es_CO |
dc.language.iso | eng | es_CO |
dc.relation.ispartof | Programa: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombiana. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co/handle/11146/34163" target="blank">http://repositorio.colciencias.gov.co/handle/11146/34163</a> | es_CO |
dc.rights | info:eu-repo/semantics/embargoedAccess | es_CO |
dc.title | Searching of new natural DNA methyltransferase inhibitors using computational approach | en_CO |
dc.type | info:eu-repo/semantics/other.generacióndecontenidos | es_CO |
dc.date.embargoEnd | info:eu-repo/date/embargoEnd/2024-01-31 | es_CO |
dc.type.hasversion | info:eu-repo/semantics/allowedVersion | es_CO |
dc.description.projectid | 5507-543-31904 | es_CO |
col.date.proyecto | 2018-01 | |
col.programa.colciencias | Programas de CT+I Ejecutados por Redes de Conocimiento | es_CO |
col.comunidadvinculada | Comunidad científica colombiana | es_CO |
dc.creator.corporativo | Bio-Red-CO-CENIVAM | es_CO |
dc.creator.corporativo | Universidad de Cartagena, Unicartagena | es_CO |
dc.audience | Investigadores | es_CO |
dc.description.projectname | Programa: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombiana | es_CO |
dc.description.isproject | no | es_CO |
dc.creator.mail | joliverov@unicartagena.edu.co | es_CO |
dc.identifier.bibliographicCitation | Contiene 92 referencias bibliográficas. Véase documento adjunto | es_CO |
dc.subject.lemb | Productos químicos | es_CO |
dc.subject.keyword | Virtual screening | |
dc.subject.keyword | DNA methyltransferase | |
dc.subject.keyword | QSAR | |
dc.subject.keyword | AutoDock Vina | |
dc.subject.keyword | Surflex-Dock | |
dc.subject.keyword | Anticancer drugs | |
dc.subject.spines | Biología molecular | es_CO |
dc.subject.spines | Aceites esenciales | es_CO |
dc.subject.spines | Tecnología química | es_CO |
col.contrato | 0572-2012 | es_CO |
col.tipo.esp | Generación de contenidos impresos, radiales, audiovisuales, multimedia, virtuales y Creative Commons | es_CO |