Theoretical study of a series of phenol derivatives: molecular properties vs. cytotoxicity
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Abstract: The quantum chemical calculations using DFT were performed for 2-alkyl-4X and 2,6-dialkyl-4-X substituted phenols. Based on the optimal geometries the bond dissociation enthalpies (BDEs), proton enthalpies (PAs) and the lipophilicities were computed. Additionally, simple geometry parameter was found correlating well with experimental leukemia cell toxicity of substituted phenols. Next, we have found no linear dependence between PA or BDE values and log1/C values in gas phase or in water despite the radical toxicity mechanism proposed in the literature.
Keywords: model compounds, drug development, QSAR, substituent effect
Full paper in Portable Document Format: acs_0278.pdf
Acta Chimica Slovaca, Vol. 10, No. 2, 2017, pp. 91—95, DOI: 10.1515/acs-2017-0016