Antidiabetic Bioactive Compounds from Juglans regia L. Fruit Endocarp: Isolation, Characterization, and In Silico Molecular Dynamics Simulations

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

GC‐MS Profiling, Pharmacological Predictions, Molecular Docking, and ADME Studies of Different Parts of Thymus Linearis against Multiple Target Proteins in Wound Healing

Chemistry & Biodiversity, Год журнала: 2024, Номер unknown

Опубликована: Окт. 7, 2024

Thymus linearis from the Himalayan woodlands of Gilgit Baltistan, Pakistan, is a phytomedicine that has not been well-studied. Traditionally, it recognized for its potential in treating conditions such as dermatitis, psoriasis, weight loss, and discomfort. The study investigates wound-healing properties methanolic extracts plant's stems, leaves, roots. GC-MS disclosed cadaverine, dihydroxy-3,3-dimethyl-3-hydroxy-N-isopropylbutyramide, phthalic acid-di(2-propylpentyl)ester, benzo[h]quinolone-2,4-dimethyl stem along with betamethasone valerate, 17-pentatriacontene, 1,1-cyclobutanedicarboxmide, heptadecane-9-hexyl, cyclohexanol-2-methylene-3(1-methylethenyl) pentacyclo[12.3.0.0(1,13).0(2,10).0(5,9)]hepatodecane-6-ol-15-one leaf 2-myristynonyl pantetheine, 7,8-epoxylanostan-11-ol-3-acetoxy, heneicosane (1-(1-ethyl propyl)), 2-piperidinone-N-[4-bromobutyl] 1-monolinoleoylglycerol trimethyl silyl ether root extract. antioxidant activity was assessed using several assays including DPPH, bound iron %, ABTS, total flavonoid content, phenolic content. extract (MSE) showed highest capacity compared to extracts. demonstrated potential, followed by leaves roots albino mice. findings were supported computational analysis, which revealed binding interactions phytochemicals have more affinity than specific receptor sites. in-silico analysis ascertains dihydroxy-3,3-dimethyl-3-hydroxy-N-isopropylbutyramide MSE most effective agent. Moreover, ADME predictions drug-like hit compounds.

Язык: Английский