A semiempirical study on the electronic structure of 10-deacetylbaccatin-III

dc.creatorBraga, SF
dc.creatorGalvao, DS
dc.date2002
dc.dateAUG
dc.date2014-11-17T06:42:19Z
dc.date2015-11-26T16:59:37Z
dc.date2014-11-17T06:42:19Z
dc.date2015-11-26T16:59:37Z
dc.date.accessioned2018-03-28T23:47:17Z
dc.date.available2018-03-28T23:47:17Z
dc.identifierJournal Of Molecular Graphics & Modelling. Elsevier Science Inc, v. 21, n. 1, n. 57, n. 70, 2002.
dc.identifier1093-3263
dc.identifierWOS:000179019900008
dc.identifier10.1016/S1093-3263(02)00121-3
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53737
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/53737
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53737
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1278240
dc.descriptionWe performed a conformational and electronic analysis for 10-deacetylbaccatin-III (DBAC) using well-known semiempirical methods (parametric method 3 (PM3) and Zerner's intermediate neglect of differential overlap (ZINDO)) coupled to the concepts of total and local density of states (LDOS). Our results indicate that regions presented by paclitaxel (Taxol(R)) as important for the biological activity can be traced out by the electronic features present in DBAC. These molecules differ only by a phenylisoserine side chain. Compared to paclitaxel, DBAC has a simpler structure in terms of molecular size and number of degrees of freedom (d.f.). This makes DBAC a good candidate for a preliminary investigation of the taxoid family. Our results question the importance of the oxetane group, which seems to be consistent with recent experimental data. (C) 2002 Elsevier Science Inc. All rights reserved.
dc.description21
dc.description1
dc.description57
dc.description70
dc.languageen
dc.publisherElsevier Science Inc
dc.publisherNew York
dc.publisherEUA
dc.relationJournal Of Molecular Graphics & Modelling
dc.relationJ. Mol. Graph.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectpaclitaxel
dc.subjecttaxoids
dc.subjectbaccatin
dc.subjectsemiempirical methods
dc.subjectmolecular orbital calculations
dc.subjectPolycyclic Aromatic-hydrocarbons
dc.subjectIdentify Carcinogenic Activity
dc.subject1st Total-synthesis
dc.subjectSide-chain
dc.subjectAntimitotic Activity
dc.subjectPaclitaxel Taxol(r)
dc.subjectCrystal-structure
dc.subjectPacific Yew
dc.subjectConformation
dc.subjectAnalogs
dc.titleA semiempirical study on the electronic structure of 10-deacetylbaccatin-III
dc.typeArtículos de revistas


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