Watercress-derived glucosinolates as potential allosteric PTP1B inhibitors: a dual in silico and in vitro study on insulin signaling modulation.

ABSTRACT: This study investigates the inhibitory potential of four glucosinolates-glucoerucin, glucoiberin, gluconasturtiin, and glucotropaeolin-isolated from watercress (Nasturtium officinale) against Protein Tyrosine Phosphatase 1B (PTP1B), a key regulator of insulin signaling. Molecular docking, molecular dynamics (MD) simulations, and MM/PBSA free energy calculations identified glucoerucin (-17.18 ± 3.51 kcal/mol) and gluconasturtiin (-13.54 ± 1.79 kcal/mol) as the strongest binders, with stable interactions involving Phe280 and Phe196 through π-π stacking. Potential Energy Landscape (PEL) analysis further confirmed that these two compounds occupied the most stable low-energy conformational states, reinforcing their favorable binding to PTP1B. In vitro enzyme inhibition assays provided experimen

SUBMITTER: Ahmed NA 

PROVIDER: S-EPMC12180191 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature