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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) OF A SERIES OF KETONE DERIVATIVES AS ANTI-CANDIDA ALBICANS

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Author(s): LUIZ FREDERICO MOTTA And WANDA PEREIRA ALMEIDA

Journal: International Journal of Drug Discovery
ISSN 0975-4423

Volume: 3;
Issue: 2;
Start page: 100;
Date: 2011;
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Keywords: QSAR | Chalcones | PLS | Hansch | Antifungal | Glutathione

ABSTRACT
Candidiasis is recognized worldwide as an opportunistic infection. The severities of the infection increase inimmunosuppression conditions with possible occurrence of visceral mycoses and sometimes are widespread and systemic.Increased resistance in strains of Candida albicans is a major obstacle to antifungal therapy. The aim of this study was tocorrelate the chemical structure of compounds with experimental data from biological activity anti-Candida albicans. Weperformed classical QSAR for a series of twenty derivatives of ketone -β unsaturated against resistant strains of Candidaalbicans. Ninety-four descriptors were calculated and multiparameter model was obtained through Partial Least Squares(PLS) method. The results showed that thermodynamic, dimensional and steric parameters are important in elucidating ofaction mechanism compounds. Four descriptors (molar refractivity, ionization potential, molecular length and Verloop B4)were selected and good model (n= 20; R2 = 0.776; SEC = 0.229; F(3,16) = 14.172; Q2LOO = 0.609; SEV = 0.295; Q2pred = 0.709;SEP = 0.091; k = 0.709; k’ = 1.00; ׀R20 – R’20׀ = 0.0009) was built with three latent variables describing 96.14% of the originalinformation. Leave-N-out cross validation and Y-randomization analysis were performed in order to confirm the robustness ofthe model. The proposed model may provide a better understanding of the anti-Candida albicans activity of chalcones and canbe used as guidance for proposition of new chemopreventive agents

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