Rational design of phenyl 2,4,5-trichlorobenzenesulfonate based thiosemicarbazones as α-glucosidase and α-amylase inhibitors: integrating enzymatic evaluation and molecular modeling.

ABSTRACT: The present study aimed to investigate the antidiabetic potential of a new series of thiosemicarbazone derivatives through integrated in vitro enzymatic assays and in silico molecular modeling. The synthesized compounds were evaluated for their inhibitory activities against α-glucosidase (α-Glu) and α-amylase (α-Amy) enzymes. Among the tested derivatives, compound 16 (2-chlorophenyl-substituted) demonstrated the most potent dual inhibition with IC₅₀ values of 14.58 nM (α-Glu) and 88.37 nM (α-Amy), surpassing the reference drug acarbose in potency. Molecular docking analyses revealed that compound 16 formed stable interactions with Asn-214, Glu-276, Phe-157, and Tyr-71 in the α-Glu and Asp-197, Glu-233, and Lys-200 in α-Amy's active site. These key interactions were

SUBMITTER: Noreen F 

PROVIDER: S-EPMC12771563 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature