Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/340773
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampCarvalho, Pedro Oliveira Mariz de-
dc.contributor.authorunicampFerreira, Marcia Miguel Castro-
dc.typeArtigopt_BR
dc.title2D, 3D and Hybrid QSAR studies of nostoclide analogues as inhibitors of the photosystem IIpt_BR
dc.contributor.authorde Carvalho, Pedro O. M.-
dc.contributor.authorFerreira, Marcia M. C.-
dc.subjectHerbicidaspt_BR
dc.subject.otherlanguageHerbicidespt_BR
dc.description.abstractSynthetic herbicides are widely used for weed control in crops. Continuous application of chemicals induces the adaptation of weeds, leading to the development of resistance. Therefore, research for novel synthetic herbicides plays an important role in crop protection and food production. Within this context, it is important to understand the relationship between the structures of a set of compounds endowed with herbicide activity and their biological response. In this work, a quantitative structure-activity relationship (QSAR) study of 34 nostoclide analogues was carried out in order to analyze their ability to inhibit the photosystem-II. Compounds were optimized using the DFT/B3LYP/Def2-TZVPP method. 2D and 3D (Lennard-Jones and electrostatic potential energies) molecular descriptors were calculated at the same theory level. QSAR models showed major importance of electrostatic ligand-acceptor interactions and indicated the presence of aromatic interaction in the benzyl group. A photoelectron transfer via hydrogen-bond was proposed to occur between His215 residue and the carbonyl grouppt_BR
dc.relation.ispartofJournal of the Brazilian Chemical Societypt_BR
dc.relation.ispartofabbreviationJ. Braz. Chem. Soc.pt_BR
dc.publisher.citySão Paulo, SPpt_BR
dc.publisher.countryBrasilpt_BR
dc.publisherSociedade Brasileira de Químicapt_BR
dc.date.issued2019-
dc.date.monthofcirculationFeb.pt_BR
dc.language.isoengpt_BR
dc.description.volume30pt_BR
dc.description.issuenumber2pt_BR
dc.description.firstpage265pt_BR
dc.description.lastpage278pt_BR
dc.rightsAbertopt_BR
dc.sourceSCiELOpt_BR
dc.identifier.issn0103-5053pt_BR
dc.identifier.eissn1678-4790pt_BR
dc.identifier.doi10.21577/0103-5053.20180175pt_BR
dc.identifier.urlhttps://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532019000200265pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.date.available2020-05-13T13:31:21Z-
dc.date.accessioned2020-05-13T13:31:21Z-
dc.description.provenanceSubmitted by Cintia Oliveira de Moura (cintiaom@unicamp.br) on 2020-05-13T13:31:21Z No. of bitstreams: 0. Added 1 bitstream(s) on 2020-08-27T19:16:03Z : No. of bitstreams: 1 S0103-50532019000200265.pdf: 2104064 bytes, checksum: 9f53b9a9fefaa26befb47d2efc1b7462 (MD5)en
dc.description.provenanceMade available in DSpace on 2020-05-13T13:31:21Z (GMT). No. of bitstreams: 0 Previous issue date: 2019en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/340773-
dc.contributor.departmentsem informaçãopt_BR
dc.contributor.departmentDepartamento de Físico-químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.subject.keywordPhotosystem IIpt_BR
dc.subject.keywordNostoclidespt_BR
dc.identifier.sourceS0103-50532019000200265pt_BR
dc.creator.orcid0000-0002-7305-7396pt_BR
dc.creator.orcid0000-0001-5677-0299pt_BR
dc.type.formArtigopt_BR
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