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Electrostatic and Topological Features as Predictors of Antifungal Potential of Oxazolo Derivatives as Promising Compounds in Treatment of Infections Caused by Candida albicans

Strahinja Kovačević, Milica Karadžić, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Evica Ivanović, Matilda Vojnović

Abstract


The results presented in this study include the prediction of the antifungal activity of 24 oxazolo derivatives based in their topological and electrostatic molecular descriptors, derived from the 2D molecular structures. The artificial neural network (ANN) method was applied as a regression tool. The input data for ANN modeling were selected by stepwise selection (SS) procedure. The ANN modeling resulted in three networks with the outstanding statistical characteristics. High predictivity of the established networks was confirmed by comparisons of the predicted and experimental data and by the residuals analysis. The obtained results indicate the usefulness of the formed ANNs in precise prediction of minimum inhibitory concentrations of the analyzed compounds towards Candida albicans. The Sum of Ranking Differences (SRD) method was used in this study to reveal possible grouping of the compounds in the space of the variables used in ANN modeling. The obtained results can be considered to be a contribution to development of new antifungal drugs structurally based on oxazole core, particularly nowadays when there is a lack of highly efficient antimycotics.


Keywords


Artificial neural networks; Antifungal activity; Molecular topology; Electrostatic descriptors; QSAR; Sum of Ranking Differences.

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DOI: http://dx.doi.org/10.17344/acsi.2017.3532

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