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Type: Artigo de evento
Title: Investigation Of Geometry And Some Electronic Properties Of Aza Analogues Of The Ellipticine And Olivacine Derivatives
Author: Carvalho A.C.M.
Laks B.
Abstract: Aza analogues of ellipticine and olivacine derivatives constitute a new material class of organic molecules with intense antitumor activity. In this work, we report a theoretical electronic structure calculus based on the semiempirical method PM3 for these compounds. The calculated electronic structure allows us to find some relationship between electronic indexes and the biological selectivity, like the dipole moment, which decrease with increase of cytotoxicity. Furthermore, we calculate the electrostatic fields and determine a correlation between high charge density in some sites and the apparent affinity indexes. © 2001 Elsevier Science Ltd.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(00)00797-1
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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