Thiazolidinedione–triazole conjugates: design, synthesis and probing of the α-amylase inhibitory potential
The supplementary file contains the common definitions of the symbols and equations used to compute different statistical parameters (Supplementary Table 1).
Therefore, the authors used polyethylene glycol-400 as the reaction medium (Supplementary Table 2).
The substrate scope along with melting point and yields of thiazolidinedione–triazole conjugates (7a–7aa) are depicted in Supplementary Table 3.
Supplementary Table 4 presents a summary of the findings from 2D NMR investigations
Based on the statistical performance (Supplementary Tables 5 & 6), it was clear that the developed GA-MLR model IM-1 (R2 ext = 0.7334) was the most statistically stable model, able to make accurate predictions on untested compounds. Equation 3 represents the best-built individual model.
Extensive internal and external statistical validation, AD, Y-scrambling and mechanistic interpretation assessments in accordance withOECDstandardswere used to validate the best individual model (IM-1; SupplementaryTable 5).