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Descriptores globales y locales de la reactividad para el diseño de nuevos fármacos anticancerosos basados en cis-platino(II)

By Jesús M. López, Adolfo E. Ensuncho and Juana R. Robles


Density functional theory was used to investigate the global and local reactivity of some cis-platinum(II) complexes including anticancer drugs, such as cisplatin and carboplatin. Calculated equilibrium geometries at mPW1PW/LANL2DZ* are in close agreement with their available X-ray data. We develop three new local reactivity descriptors: atomic descriptor of philicity, atomic descriptor group and atomic descriptor of philicity group for determining chemical reactivity and selectivity of the studied complexes. This contribution on chemical reactivity allow us to establish qualitative trends, which enable our descriptors for use in rational platinum based anticancer drug design

Topics: DFT calculations, cisplatin, electrophilicity index, Chemistry, QD1-999
Publisher: Sociedade Brasileira de Química
Year: 2013
DOI identifier: 10.1590/S0100-40422013000900006
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