Journal of inflammation research
1H NMR-Based Metabolomics Coupled With Molecular Docking to Explore the Anti-NAFLD Effects of Astragalus Radix and Dioscoreae Rhizoma Herb Pair
By Miao J, Niu W, Huang B and 2 others.
Abstract
Introduction
Non-alcoholic fatty liver disease (NAFLD) is a metabolic disorder characterized by lipid accumulation in hepatocytes. Our previous study demonstrated that the herbal pair (HS) of Astragalus Radix (HQ) and Dioscoreae Rhizoma (SY) reduces blood lipids and improves hepatic lipid metabolism in high-fat diet-fed mice.
Purpose
This study aimed to investigate the effects and potential active ingredients of HS in treating NAFLD using 1H NMR urine metabolomics and molecular docking.
Materials and methods
Forty-eight male C57BL/6 mice (4 weeks old, 18-20 g) were fed a high-fat diet for 12 weeks to establish the NAFLD model (success rate: 87.5%). Successfully modeled mice were randomly divided into five groups (n=7 per group): NAFLD model (M), HS high-dose (HSH, approximately 18.9 g/kg/day), HS medium-dose (HSM, approximately 12.6 g/kg/day), HS low-dose (HSL, approximately 6.3 g/kg/day), and simvastatin (SV, 5 mg/kg), with a control group (C, n=8) receiving normal diet. After 4 weeks of treatment, efficacy was evaluated via oral glucose tolerance tests (OGTT), serum biochemical parameters (TC, TG, LDL, HDL, ALT, AST, CR, UA, BUN), and hematoxylin-eosin (H&E) staining. Urinary 1H NMR-based metabolomics was performed using a 500 MHz Bruker AVANCE III spectrometer to identify metabolite and pathway alterations associated with HS treatment. HS components were analyzed by HPLC/LTQ-Orbitrap-MS to identify active ingredients. Molecular docking was performed using AutoDock 4.2 to predict potential interactions between active compounds and candidate targets.