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Article – Journal of Pharmaceutical and Medicinal Research

Journal of Pharmaceutical and Medicinal Research, Volume 2,Issue 1,2016 Pages 43-47

QSAR Studies of Neolignans Derivatives using Physicochemical Descriptors: MLR and GFA-Modeling
A. Ajala*, A. Uzairu, I.O. Suleiman

The Density Functional Theory (DFT) method (B3LP/6-31G) was employed to calculate a set of molecular properties (variables or descriptors) of 18 neolignans compounds with activities against Epidermophyton floccosum a most susceptible species of dermophytes. The correlation between biological activity and structural properties was obtained by using the multiple linear regression method. The model obtained showed not only statistical significance but also predictive ability. The aim of this study was to correlate the chemical structure of compounds with experimental data from biological activity anti-Epidermophyton floccosum. Eighteen (18) descriptors were calculated and multiparameter model was obtained through Genetic Function Approximation method. The results showed that thermodynamic, dimensional and steric parameters are important in elucidating of action mechanism compounds. Internal and External validation analysis were performed in order to confirm the robustness of the model. The proposed model may provide a better understanding of the anti-Epidermophyton floccosum activity of neolignans and can be used as guidance for proposition of new chemopreventive agents.

Keywords: Density Functional Theory (DFT); Genetic Function Approximation (GFA); Neolignans; Epidermophyton floccosum; Antifungi;

Journal of Pharmaceutical and
Medicinal Research