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Información tecnológica

On-line version ISSN 0718-0764

Abstract

LOPEZ, Jesús M; ENSUNCHO, Adolfo E  and  ROBLES, Juana R. DESIGN OF ANTICANCER DRUGS OF CIS-PLATINUM (II) DERIVATIVES BY QSAR TECHNIQUE BASED ON DENSITY FUNCTIONAL THEORY. Inf. tecnol. [online]. 2014, vol.25, n.1, pp.161-172. ISSN 0718-0764.  http://dx.doi.org/10.4067/S0718-07642014000100017.

Cytotoxic activities of cis-platino(II) complexes against cancer cell lines HeLa and HL-60 were studied using quantitative structure-activity relationship (QSAR) analysis. Global and local reactivity descriptors based on the density functional theory were used. QSAR models were fitted to standard statistics with R2 > 0.8 and r2VC > 0.6 respectively. It was found that the incorporation of solvent effects and the use of the jackknife technique substantially increased the statistical quality and the predictive ability of the regression models. Predicted values ​​of cytotoxic activity (IC50) showed the anticancer potentiality of the new proposed complex being similar to reported experimental  values  for complexes of similar chemical structure. This work demonstrates the usefulness of the reactivity descriptors to predict biological activity of the complexes studied.

Keywords : cytotoxic activity; QSAR; global descriptor; anticancer drug; cis-platinum.

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