Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p)

Sékou DIOMANDɹ and Soleymane KONÉ^1,

¹Laboratoire de Chimie Organique et de Substances Naturelles de l’UFR SSMT, Université Félix Houphouët-BOIGNY, 22 BP 582 Abidbjan 22, Côte d’Ivoire

Cite this paper:
Sékou DIOMANDÉ and Soleymane KONÉ. Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p). Journal of Materials Physics and Chemistry. 2019; 7(1):20-28. doi: 10.12691/jmpc-7-1-3

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 FC₅₀ 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 FC₅₀ 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 FC₅₀ concentrations of the other six Makaluvamines were predicted with the four models established from the ten molecules.

Keywords:
lipophilicity Makaluvamines QSAR molecular descriptors and anticancer activity

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