Theoretical Investigation of Correlations Between Molecular and Electronic Structure and Antifungal Activity in Coumarin Derivatives: Combining Qsar and Dft Studies
Abduljelil Ajala *
Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Adamu Uzairu
Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Idris O. Suleiman
Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Ahmed Jibrin Uttu
Department of Chemistry, Federal University Gashua, Yobe State, Nigeria
*Author to whom correspondence should be addressed.
Abstract
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.
Keywords: Gfa, dft, ketone analogues, qsar, antifungal