Machine learning-based QSAR and molecular modeling of phytocompounds in Barleria buxifolia L. as a potential aldose reductase inhibitor

The molecule is considered to be one of <i>B. buxifolia's</i> active antidiabetic principles, making it a promising aldose reductase inhibitor lead candidate. Further verifying its potency, an AI-assisted PCA-PLS QSAR model also showed high predictive performance (R2 = 0.692), with 9CDOT showing a projected pIC₅₀ of 7.52 (IC₅₀ = 30 nM). To determine its therapeutic efficacy and investigate its potential as a lead candidate for the management of diabetes complications, more experimental validation is required.