@article{jmpc2019713,
author={{DIOMAND¨¦, S¨¦kou and KON¨¦, Soleymane},
title={Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p)},
journal={Journal of Materials Physics and Chemistry},
volume={7},
number={1},
pages={20--28},
year={2019},
url={http://pubs.sciepub.com/jmpc/7/1/3},
issn={2333-4444},
abstract={This work has focused on sixteen (16) Makaluvamines listed in the literature to date. It reveals the importance of lipophilicity and other molecular descriptors in the anticancer activity of these molecules. Indeed, these compounds have a high cytotoxicity several cancer cells including: leukaemia, colon, prostate, breast, ovary...... First, we determined the lipophilicity of ten (10) Makaluvamines for which the experimental values of FC<SUB>50</SUB> concentrations on the mentioned cancer cells are known. The lipophilic values are calculated using four methods: Kowwin/LogP, ACD/LogP, A/LogPS and MI/LogP. The experimental values of the FC<SUB>50</SUB> concentrations of these Makaluvamines are known. After that, we did a QSAR study of these ten molecules. This study includes the different lipophilic values calculated with other descriptors estimated at the B3LYP/6-311++G(d,p) theory level. Finally, the theoretical FC<SUB>50</SUB> concentrations of the other six Makaluvamines were predicted with the four models established from the ten molecules.},
doi={10.12691/jmpc-7-1-3}
publisher={Science and Education Publishing}
}