A semi-empirical study on the electronic structure of ellipticines

dc.creatorBarone, PMVB
dc.creatorDantas, SO
dc.creatorGalvao, DS
dc.date1999
dc.date39600
dc.date2014-12-02T16:26:28Z
dc.date2015-11-26T16:26:55Z
dc.date2014-12-02T16:26:28Z
dc.date2015-11-26T16:26:55Z
dc.date.accessioned2018-03-28T23:07:47Z
dc.date.available2018-03-28T23:07:47Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 465, n. 41700, n. 219, n. 229, 1999.
dc.identifier0166-1280
dc.identifierWOS:000080522500012
dc.identifier10.1016/S0166-1280(98)00375-3
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53738
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/53738
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53738
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1269033
dc.descriptionEllipticine and some of its derivatives are organic molecules with intense antitumor activity. In this work we report a semiempirical study on the electronic structure of ellipticine and some derivatives. Geometrical and spectroscopic aspects were investigated through the use of the well-known PM3 (Parametric Method 3) and ZINDO (Zerner's Intermediate Neglect of Differential Overlap) methods. Comparing PM3 and previously reported AM1 (Austin Method One) results, we found out that overall PM3 results are better. The ZINDO simulated absorption spectra compare well to the available experimental data. We have observed a very simple correlation between the dipole moment value (DM) and the antitumor activity. These results suggest a way to improve and design new antitumor ellipticine derivatives, as well as, to select promising molecules from untested groups. (C) 1999 Elsevier Science B.V. All rights reserved.
dc.description465
dc.description41700
dc.description219
dc.description229
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectsemi-empirical methods
dc.subjectellipticines
dc.subjectPM3
dc.subjectZINDO
dc.subjectAntitumor Agents
dc.subjectMolecules
dc.subjectDna
dc.subjectOptimization
dc.subjectParameters
dc.subjectBinding
dc.subjectSeries
dc.subjectStates
dc.subjectModel
dc.subjectBase
dc.titleA semi-empirical study on the electronic structure of ellipticines
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución