Antibacterial Activity of Schiff Bases Derived from OrthoDiaminocyclohexane, Meta-Phenylenediamine and 1,6- Diaminohexane: Qsar Study with Quantum Descriptors
Journal Title: International Journal of Pharmaceutical Science Invention - Year 2017, Vol 6, Issue 3
Abstract
chiff bases (SBs) are known to possess many biological activities. In this paper we will be interested in nine SBs derived from ortho-diaminocyclohexane, meta-phenylenediamine, 1,6-diaminohexane and benzaldehydes variously substituted by nitro group. We had synthesized, characterized and tested these molecules for their antibacterial properties. Herein our study focuses in particular on the determination of quantum descriptors on which observed antibacterial activity depends, in order to be able to predict biological activities in analogue molecule series. Using quantum chemistry methods at B3LYP / 6-31G (d, p) level, we determined for each molecules, theoretical antibacterial potentials that we correlated to the experimental ones. Calculation results showed that, the energy of the Highest Occupied Molecular Orbital (EHOMO), electronegativity (χ) and electronic energy (E), are the best quantum descriptors related to the antibacterial activity values of studied molecules. The correlation coefficient R 2 indicates that 92.1% of the molecular descriptors defining this model are taken into account with a standard deviation of 0.152.The model significance is reflected by Fischer coefficient F = 7.721: Correlation coefficient of cross-validation = 0.88. This model is acceptable with R 2 - Q 2 CV = 0.921 - 0.88 = 0.041 < 0.3 The values of the pCE50theo/pCE50exp values of the validation set tend to unity.
Authors and Affiliations
Niameke Jean-Baptiste Kangah, Mamadou Guy-Richard Koné, Charles Guillaume Kodjo, Boka Robert N’guessan, Ahmont Landry Claude Kablan, Sénoung Arnaurd Yéo, Nahossé Ziao
Keywords
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