A structure-activity relationship study of quinone compounds with trypanocidal activity

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dc.contributor.authorMolfetta, F. A.
dc.contributor.authorBruni, A. T.
dc.contributor.authorHonorio, K. M.
dc.contributor.authorda Silva, ABF
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:26:23Z
dc.date.available2014-05-20T15:26:23Z
dc.date.issued2005-04-01
dc.description.abstractA set of 25 quinone compounds with anti-trypanocidal activity was studied by using the density functional theory (DFT) method in order to calculate atomic and molecular properties to be correlated with the biological activity. The chemometric methods principal component analysis (PCA), hierarchical cluster analysis (HCA), stepwise discriminant analysis (SDA), Kth nearest neighbor (KNN) and soft independent modeling of class analogy (SIMCA) were used to obtain possible relationships between the calculated descriptors and the biological activity studied and to predict the anti-trypanocidal activity of new quinone compounds from a prediction set. Four descriptors were responsible for the separation between the active and inactive compounds: T-5 (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors give information on the kind of interaction that occurs between the compounds and the biological receptor. The prediction study was done with a set of three new compounds by using the PCA, HCA, SDA, KNN and SIMCA methods and two of them were predicted as active against the Trypanosoma cruzi. (c) 2005 Elsevier SAS. All rights reserved.en
dc.description.affiliationUniv São Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, IBILCE Inst Biociencias Letras & Ciências Exatas, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, IBILCE Inst Biociencias Letras & Ciências Exatas, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.format.extent329-338
dc.identifierhttp://dx.doi.org/10.1016/j.ejmech.2004.10.009
dc.identifier.citationEuropean Journal of Medicinal Chemistry. Paris: Editions Scientifiques Medicales Elsevier, v. 40, n. 4, p. 329-338, 2005.
dc.identifier.doi10.1016/j.ejmech.2004.10.009
dc.identifier.issn0223-5234
dc.identifier.urihttp://hdl.handle.net/11449/36555
dc.identifier.wosWOS:000228704600002
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofEuropean Journal of Medicinal Chemistry
dc.relation.ispartofjcr4.816
dc.relation.ispartofsjr1,266
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectquinonept
dc.subjectanti-trypanocidal activitypt
dc.subjectDFTpt
dc.subjectpattern recognitionpt
dc.subjectstructure-activity relationshippt
dc.subjectchemometricspt
dc.titleA structure-activity relationship study of quinone compounds with trypanocidal activityen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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