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dc.creatorAlvarenga, E. S. de-
dc.creatorSilva, S. A.-
dc.creatorBarosa, L. C. A.-
dc.creatorDemuner, A. J.-
dc.creatorParreira, A. G.-
dc.creatorRibeiro, R. I. M. A.-
dc.creatorMarcussi, S.-
dc.creatorFerreira, J. M. S.-
dc.creatorResende, R. R.-
dc.creatorGranjeiro, P. A.-
dc.creatorSilva, J. A.-
dc.creatorSoares, A. M.-
dc.creatorMarangoni, S.-
dc.creatorSilva, S. L. da-
dc.date.accessioned2020-05-18T04:23:00Z-
dc.date.available2020-05-18T04:23:00Z-
dc.date.issued2011-01-
dc.identifier.citationALVARENGA, E. S. de et al. Synthesis and evaluation of sesquiterpene lactone inhibitors of phospholipase A2 from Bothrops jararacussu. Toxicon, [S.l.], v. 57, n. 1, p. 100-108, January 2011. DOI: 10.1016/j.toxicon.2010.10.010.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0041010110003910pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/40998-
dc.description.abstractSeveral sesquiterpene lactone were synthesized and their inhibitive activities on phospholipase A2 (PLA2) from Bothrops jararacussu venom were evaluated. Compounds Lac01 and Lac02 were efficient against PLA2 edema-inducing, enzymatic and myotoxic activities and it reduces around 85% of myotoxicity and around 70% of edema-inducing activity. Lac05–Lac08 presented lower efficiency in inhibiting the biological activities studied and reduce the myotoxic and edema-inducing activities around only 15%. The enzymatic activity was significantly reduced. The values of inhibition constants (KI) for Lac01 and Lac02 were approximately 740 μM, and for compounds Lac05–Lac08 the inhibition constants were approximately 7.622–9.240 μM. The enzymatic kinetic studies show that the sesquiterpene lactones inhibit PLA2 in a non-competitive manner. Some aspects of the structure–activity relationships (topologic, molecular and electronic parameters) were obtained using ab initio quantum calculations and analyzed by chemometric methods (HCA and PCA). The quantum chemistry calculations show that compounds with a higher capacity of inhibiting PLA2 (Lac01–Lac04) present lower values of highest occupied molecular orbital (HOMO) energy and molecular volume (VOL) and bigger values of hydrophobicity (LogP). These results indicate some topologic aspects of the binding site of sesquiterpene lactone derivatives and PLA2.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceToxiconpt_BR
dc.subjectBothrops jararacussupt_BR
dc.subjectDFTpt_BR
dc.subjectChemometricspt_BR
dc.subjectPLA2pt_BR
dc.subjectSesquiterpene lactonept_BR
dc.subjectDensity Functional Theory (DFT)pt_BR
dc.titleSynthesis and evaluation of sesquiterpene lactone inhibitors of phospholipase A2 from Bothrops jararacussupt_BR
dc.typeArtigopt_BR
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