Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata 'Dahongpao' volatile oil via multi-target stabilization.

ABSTRACT:

Background

Diabetes mellitus involves complex pathogenesis requiring multi-target interventions. Citrus reticulata 'Dahongpao' from Chongqing exhibits anti-diabetic potential, but its mechanisms remain elusive.

Methods

We employed an integrative strategy: GC-MS identified 82 compounds (96.61% coverage), dominated by D-limonene (62.48%). Network pharmacology revealed 36 diabetes-related targets. Molecular docking prioritized ligands (thymol: -6.8 kcal/mol with FABP1; n-hexadecanoic acid: -6.7 kcal/mol with PTGS2). Critical validation was achieved via 100-ns molecular dynamics (MD) simulations and MM-GBSA binding free energy calculations.

Results

MD simulations demonstrated structural stability (RMSD < 2.5 Å) for core complexes (e.g., CYP19A1/thymol). MM-GBSA quantified

SUBMITTER: Zhong W 

PROVIDER: S-EPMC12810852 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature