Theoretical Investigation of Correlations Between Molecular and Electronic Structure and Antifungal Activity in Coumarin Derivatives: Combining Qsar and Dft Studies

Quantitative structure-activity relationship (QSAR) models were combined with density functional computations and used to predict anti-fungi activities in a series of coumarin derivatives. Essential descriptors employed in this study were chosen based on the use of the Genetic Function Approximation (GFA) method. Leave-N-Out (LNO) and Y-randomization techniques affirmed the model’s robustness and validity. Computed pMIC values were found to be in good agreement (+/- XX%) with experimentally determined values. The proposed model may be a superior predictor of the counter-parasitic action of coumarin analogs and can be utilized for recommendation of new chemopreventive species.