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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampMarangoni, Sergio-
dc.typeArtigopt_BR
dc.titleSynthesis and evaluation of sesquiterpene lactone inhibitors of phospholipase A2 from bothrops jararacussupt_BR
dc.contributor.authorAlvarenga, E.S. de-
dc.contributor.authorSilva, S.A.-
dc.contributor.authorBarosa, L.C.A.-
dc.contributor.authorDemuner, A.J.-
dc.contributor.authorParreira, A.G.-
dc.contributor.authorRibeiro, R.I.M.A.-
dc.contributor.authorMarcussi, S.-
dc.contributor.authorFerreira, J.M.S.-
dc.contributor.authorResende, R.R.-
dc.contributor.authorGranjeiro, P.A.-
dc.contributor.authorSilva, J.A.-
dc.contributor.authorSoares, A.M.-
dc.contributor.authorMarangoni, S.-
dc.contributor.authorSilva, S.L. da-
dc.subjectBothrops jararacussupt_BR
dc.subject.otherlanguageBothrops jararacussupt_BR
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 PLA2pt_BR
dc.relation.ispartofToxicon: an interdisciplinary journal on the toxins derived from animals, plants and microorganismspt_BR
dc.publisher.cityOxfordpt_BR
dc.publisher.countryReino Unidopt_BR
dc.publisherElsevierpt_BR
dc.date.issued2011-
dc.date.monthofcirculationJan.pt_BR
dc.language.isoengpt_BR
dc.description.volume57pt_BR
dc.description.issuenumber1pt_BR
dc.description.firstpage100pt_BR
dc.description.lastpage108pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0041-0101pt_BR
dc.identifier.eissn1879-3150pt_BR
dc.identifier.doi10.1016/j.toxicon.2010.10.010pt_BR
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S0041010110003910pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE MINAS GERAIS - FAPEMIGpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsordocumentnumbernão tempt_BR
dc.description.sponsordocumentnumbernão tempt_BR
dc.description.sponsordocumentnumbernão tempt_BR
dc.description.sponsordocumentnumbernão tempt_BR
dc.date.available2020-09-08T16:00:33Z-
dc.date.accessioned2020-09-08T16:00:33Z-
dc.description.provenanceSubmitted by Mariana Aparecida Azevedo (mary1@unicamp.br) on 2020-09-08T16:00:33Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-01-04T15:12:52Z : No. of bitstreams: 1 000286997300012.pdf: 692676 bytes, checksum: 1630ef3b39b2ad7e5306fd2412ce9040 (MD5)en
dc.description.provenanceMade available in DSpace on 2020-09-08T16:00:33Z (GMT). No. of bitstreams: 0 Previous issue date: 2011en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/348851-
dc.contributor.departmentDepartamento de Bioquímica e Biologia Tecidualpt_BR
dc.contributor.unidadeInstituto de Biologiapt_BR
dc.subject.keywordDFTpt_BR
dc.subject.keywordChemometricspt_BR
dc.subject.keywordPLA2pt_BR
dc.subject.keywordSesquiterpene lactonept_BR
dc.identifier.source000286997300012pt_BR
dc.creator.orcidsem informaçãopt_BR
dc.type.formArtigopt_BR
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