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Article

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

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


Journal of Materials Physics and Chemistry. 2019, Vol. 7 No. 1, 20-28
DOI: 10.12691/jmpc-7-1-3
Copyright © 2019 Science and Education Publishing

Cite this paper:
Sékou DIOMANDÉ, 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.

Correspondence to: Soleymane  KONÉ, Laboratoire de Chimie Organique et de Substances Naturelles de l’UFR SSMT, Université Félix Houphouët-BOIGNY, 22 BP 582 Abidbjan 22, Côte d’Ivoire. Email: konesol2003@yahoo.fr

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.

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