Publication:
Computational fishing of new DNA methyltransferase inhibitors from natural products

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col.comunidadvinculadaComunidad científica colombianaes_CO
col.contrato0572-2012es_CO
col.date.proyecto2018-01
col.programa.colcienciasProgramas de CT+I Ejecutados por Redes de Conocimientoes_CO
col.tipo.espArtículos de investigaciónes_CO
dc.audienceAdministradores de ciencia y tecnologíaes_CO
dc.audienceInvestigadoreses_CO
dc.coverage.spatialColombiaes_CO
dc.creatorMaldonado Rojas, Wilson
dc.creatorOlivero Vebel, Jesús
dc.creatorMarrero Ponce, Yovani
dc.creator.corporativoBio-Red-CO-CENIVAMes_CO
dc.creator.corporativoUniversidad de Cartagena, Unicartagenaes_CO
dc.creator.mailjoliverov@unicartagena.edu.coes_CO
dc.date.accessioned2019-04-01T00:03:06Z
dc.date.available2019-04-01T00:03:06Z
dc.date.embargoEndinfo:eu-repo/date/embargoEnd/2024-01-31es_CO
dc.date.issued2015-06
dc.description.abstractDNA methyltransferase inhibitors (DNMTis) have become an alternative for cancer therapies. However, only two DNMTis have been approved as anticancer drugs, although with some restrictions. Natural products (NPs) are a promising source of drugs. In order to find NPs with novel chemotypes as DNMTis, 47 compounds with known activity against these enzymes were used to build a LDA-based QSAR model for active/inactive molecules (93% accuracy) based on molecular descriptors. This classifier was employed to identify potential DNMTis on 800 NPs from NatProd Collection. 447 selected compounds were docked on two human DNA methyltransferase (DNMT) structures (PDB codes: 3SWR and 2QRV) using AutoDock Vina and Surflex-Dock, prioritizing according to their score values, contact patterns at 4 ˚A and molecular diversity. Six consensus NPs were identified as virtual hits against DNMTs, including 9,10-dihydro- 12-hydroxygambogic, phloridzin, 2’,4’-dihydroxychalcone 4’-glucoside, daunorubicin, pyrromycin and centaurein. This method is an innovative computational strategy for identifying DNMTis, useful in the identification of potent and selective anticancer drugs.es_CO
dc.description.isprojectnoes_CO
dc.description.projectid5507-543-31904es_CO
dc.description.projectnamePrograma: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombianaes_CO
dc.description.sponsorshipDepartamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colcienciases_CO
dc.formatpdfes_CO
dc.format.extent12 páginases_CO
dc.identifier.bibliographicCitationContiene 109 referencias bibliográficas. Véase documento adjuntoes_CO
dc.identifier.doi10.1016/j.jmgm.2015.04.010
dc.identifier.issn1093-3263
dc.identifier.urihttp://repositorio.colciencias.gov.co/handle/11146/34166
dc.language.isoenges_CO
dc.relation.ispartofPrograma: 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.rightsinfo:eu-repo/semantics/embargoedAccesses_CO
dc.sourceJournal of Molecular Graphics and Modelling 60 (2015) 43–54es_CO
dc.subject.keywordAnticancer
dc.subject.keywordScreening
dc.subject.keywordQSAR
dc.subject.keywordDocking
dc.subject.keywordCluster
dc.subject.lembBiología vegetales_CO
dc.subject.lembAceites vegetaleses_CO
dc.subject.lembProductos químicoses_CO
dc.subject.spinesBiotecnologíaes_CO
dc.subject.spinesTecnología químicaes_CO
dc.subject.spinesQuímica agrícolaes_CO
dc.titleComputational fishing of new DNA methyltransferase inhibitors from natural productses_CO
dc.typeArtículo científicoes_CO
dc.type.driverinfo:eu-repo/semantics/articlees_CO
dc.type.hasversioninfo:eu-repo/semantics/publishedVersiones_CO
dspace.entity.typePublication

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