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    Design, synthesis, and inhibition of ?-glucosidase by novel L-phenylalanine-derived hydrazones: Kinetic, molecular docking, and dynamics studies
    (Elsevier Science Inc, 2025) Kalay, Erbay; Adem, Sevki; Demir, Yeliz; Aslan, Osman Nuri; Sahin, Engin; Eyupoglu, Volkan; Comakli, Veysel
    In this paper, a series of novel hydrazones derived from L-phenyl alanine were synthesized in four steps and employed to inhibit alpha-glucosidase through kinetic studies, molecular docking, and molecular dynamics analyses. Among the synthesized compounds, 8, 15, and 16 exhibited the strongest inhibitory effects, with IC50 values of 31.08 mu M, 24.15 mu M, and 19.47 mu M, respectively, surpassing the standard inhibitor acarbose (79.63 mu M). Molecular docking studies revealed robust interactions, with compound 16 achieving the highest MolDock score of -176.316. Molecular dynamics simulations were conducted to evaluate the binding affinity of compound 16 to the isomaltase enzyme from Saccharomyces cerevisiae (3A4A). The most favorable docking pose was subjected to further analysis through MD simulations under dynamic conditions. The MMGBSA analysis of the simulation cluster indicated a strong binding affinity of approximately -43.06 kcal/mol, highlighting the compound's potential for modulating alpha-glucosidase activity. These results underscore the potential of bromine and hydroxylsubstituted hydrazones to modulate isomaltase activity, with therapeutic implications for hyperglycemia and obesity management.