Antidiabetic Bioactive Compounds from Juglans regia L. Fruit Endocarp: Isolation, Characterization, and In Silico Molecular Dynamics Simulations DOI
Muhammad Zohaib Rafay, Md. Nahidul Islam,

Abrar Ahmed

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(14)

Опубликована: Апрель 1, 2025

Abstract This study explores the antidiabetic potential of bioactive compounds isolated from Juglans regia Linn. fruit endocarp fractions. The ethanolic extract was screened for α ‐amylase inhibition, revealing chloroform fraction as most potent (18.45 ± 0.76%), followed by n ‐hexane (12.65 0.52%) and results were compared to acarbose (21.84 1.67%). These further supported nonenzymatic glycosylation hemoglobin assay. Five employing column chromatography both fractions structurally characterized using ¹H NMR ¹ 3 C spectroscopy. Density functional theory (DFT) analysis confirmed their stability reactivity. Molecular docking, molecular dynamics (MD) simulations, MM/GBSA calculations revealed that 2 5 displayed strong interactions with human pancreatic (PDB: 4GQR) 2D60), respectively. quantified binding free energies, reinforcing these interactions, while MD simulations validated dynamic behavior complexes over time, confirming stable inhibitors. ADMET favorable pharmacokinetic toxicity profiles, suggesting promising candidates diabetes treatment. provides a foundation drug development targeting management.

Язык: Английский

Antidiabetic Bioactive Compounds from Juglans regia L. Fruit Endocarp: Isolation, Characterization, and In Silico Molecular Dynamics Simulations DOI
Muhammad Zohaib Rafay, Md. Nahidul Islam,

Abrar Ahmed

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(14)

Опубликована: Апрель 1, 2025

Abstract This study explores the antidiabetic potential of bioactive compounds isolated from Juglans regia Linn. fruit endocarp fractions. The ethanolic extract was screened for α ‐amylase inhibition, revealing chloroform fraction as most potent (18.45 ± 0.76%), followed by n ‐hexane (12.65 0.52%) and results were compared to acarbose (21.84 1.67%). These further supported nonenzymatic glycosylation hemoglobin assay. Five employing column chromatography both fractions structurally characterized using ¹H NMR ¹ 3 C spectroscopy. Density functional theory (DFT) analysis confirmed their stability reactivity. Molecular docking, molecular dynamics (MD) simulations, MM/GBSA calculations revealed that 2 5 displayed strong interactions with human pancreatic (PDB: 4GQR) 2D60), respectively. quantified binding free energies, reinforcing these interactions, while MD simulations validated dynamic behavior complexes over time, confirming stable inhibitors. ADMET favorable pharmacokinetic toxicity profiles, suggesting promising candidates diabetes treatment. provides a foundation drug development targeting management.

Язык: Английский

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