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Updated: Aug 18, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid
Michael Fernández1, Julio Caballero, Aliuska Morales Helguera
1Molecular Modeling Group, Center for Biotechnological Studies, Faculty of Agronomy, University of Matanzas, 44740 Matanzas, Cuba.
Abstract:
Inhibitory activity against aldose reductase enzyme of flavonoid derivatives were modelled using 11 kinds of molecular descriptors from Dragon software. Model with four Galvez Charge Indices described 67% of data variance and overtaken other models using the same number of variables. Galvez indices showed to contain important information on the relationship between the inhibitor structures and its activity by describing the molecular topology and charge transfer through the molecule. In addition, artificial neural networks were trained using charge indices from the linear models but the obtaining networks overfitted the data having low predictive power.
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