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dc.creatorCabrera, Nicolas
dc.creatorMora, Jose R
dc.creatorMárquez, E.
dc.creatorFlores-Morales, Virginia
dc.creatorCalle, L.
dc.creatorCortés, E.
dc.date.accessioned2020-12-21T19:11:21Z
dc.date.available2020-12-21T19:11:21Z
dc.date.issued2020-11-26
dc.identifier.issn1029-046X
dc.identifier.issn1062-936X
dc.identifier.urihttps://hdl.handle.net/11323/7618
dc.description.abstractLeishmaniasis affects mainly rural areas and the poorest people in the world. A computational study of the antileishmanial activity of organic selenium and tellurium compounds was performed. The 3D structures of the compounds were optimized at the wb97xd/lanl2dz level and used in the quantitative structure-activity relationship (QSAR) analysis. The antileishmanial activity was measured by L. donovani β carbonic anhydrase inhibition (Ki) and the half-maximal inhibitory concentration (IC50) against L. infantum amastigotes. The dataset was divided into training (75%) and test sets (25%) by using a k-means clustering algorithm. For pKi prediction, model M3 with seven 3D topographic descriptors was characterized by the following statistical parameters: r 2 = 0.879, Q 2 LOO = 0.822, and Q 2 ext = 0.840. For pIC50 prediction, model M12 with six attributes was characterized by the following statistical parameters: r 2 = 0.907, Q 2 LOO = 0.824, and Q 2 ext = 0.795. Both models met all the requirements of Tropsha´s test, which implies predictions of pIC50 and pKi activities with high accuracy. Concomitantly, favourable interactions of the sulphonamide group with the Zn atom in the protein were revealed by the docking analysis.spa
dc.format.mimetypeapplication/pdfspa
dc.language.isoengspa
dc.publisherCorporación Universidad de la Costaspa
dc.rightsCC0 1.0 Universal*
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/*
dc.sourceSAR and QSAR in Environmental Researchspa
dc.subjectLeishmaniasisspa
dc.subjectQSARspa
dc.subjectDocking analysisspa
dc.subjectProtozoan parasitesspa
dc.subjectOrganic selenium compoundsspa
dc.titleQSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compoundsspa
dc.typePreprintspa
dc.type.hasVersioninfo:eu-repo/semantics/draftspa
dc.source.urlhttps://www.tandfonline.com/doi/abs/10.1080/1062936X.2020.1848914spa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.identifier.doihttps://doi.org/10.1080/1062936X.2020.1848914
dc.date.embargoEnd2021-11-30


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CC0 1.0 Universal
Except where otherwise noted, this item's license is described as CC0 1.0 Universal