A structure-activity relationship study of quinone compounds with trypanocidal activity
dc.contributor.author | Molfetta, F. A. | |
dc.contributor.author | Bruni, A. T. | |
dc.contributor.author | Honorio, K. M. | |
dc.contributor.author | da Silva, ABF | |
dc.contributor.institution | Universidade de São Paulo (USP) | |
dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
dc.date.accessioned | 2014-05-20T15:26:23Z | |
dc.date.available | 2014-05-20T15:26:23Z | |
dc.date.issued | 2005-04-01 | |
dc.description.abstract | A 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.affiliation | Univ São Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil | |
dc.description.affiliation | Univ Estadual Paulista, IBILCE Inst Biociencias Letras & Ciências Exatas, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil | |
dc.description.affiliationUnesp | Univ Estadual Paulista, IBILCE Inst Biociencias Letras & Ciências Exatas, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil | |
dc.format.extent | 329-338 | |
dc.identifier | http://dx.doi.org/10.1016/j.ejmech.2004.10.009 | |
dc.identifier.citation | European Journal of Medicinal Chemistry. Paris: Editions Scientifiques Medicales Elsevier, v. 40, n. 4, p. 329-338, 2005. | |
dc.identifier.doi | 10.1016/j.ejmech.2004.10.009 | |
dc.identifier.issn | 0223-5234 | |
dc.identifier.uri | http://hdl.handle.net/11449/36555 | |
dc.identifier.wos | WOS:000228704600002 | |
dc.language.iso | eng | |
dc.publisher | Elsevier B.V. | |
dc.relation.ispartof | European Journal of Medicinal Chemistry | |
dc.relation.ispartofjcr | 4.816 | |
dc.relation.ispartofsjr | 1,266 | |
dc.rights.accessRights | Acesso restrito | |
dc.source | Web of Science | |
dc.subject | quinone | pt |
dc.subject | anti-trypanocidal activity | pt |
dc.subject | DFT | pt |
dc.subject | pattern recognition | pt |
dc.subject | structure-activity relationship | pt |
dc.subject | chemometrics | pt |
dc.title | A structure-activity relationship study of quinone compounds with trypanocidal activity | en |
dc.type | Artigo | |
dcterms.license | http://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy | |
dcterms.rightsHolder | Elsevier B.V. | |
unesp.campus | Universidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Preto | pt |
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