ArticleIn silico pharmacology2025
In silico and in vitro evaluation of flavonoid derivatives for diabetes management: molecular dynamics, and enzyme kinetics for pancreatic alpha-amylase and alpha-glucosidase.
Article in In silico pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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3 authors.
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Abstract
Flavonoids are bioactive polyphenols with enzyme inhibitory properties, making them promising candidates for modulating postprandial glucose metabolism. This study evaluated twelve structurally diverse flavonoid derivatives for their inhibitory potential against pancreatic alpha-amylase and alpha-glucosidase using an integrated in silico and in vitro approach. Molecular docking revealed binding affinities ranging from - 9 to - 5 kcal/mol, with flavan-4-ols, taxifolin, and epigallocatechin showing the strongest interactions at catalytic residues ASP197 and GLU233 (amylase) and ASP327 and ASP443 (glucosidase). Molecular dynamics simulations and free energy calculations confirmed complex stability, though correlations with in vitro data were modest. Kinetic assays demonstrated predominantly noncompetitive-uncompetitive and uncompetitive inhibition, reducing V Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-025-00493-4.
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