Computational-experimental study reveals direct target and bioactives of Ajania fruticulosa against NAFLD via TLR2/NF-κB/PPAR-γ signaling.

ABSTRACT: Non-alcoholic fatty liver disease (NAFLD) is a prevalent metabolic disorder with limited treatment options. This study investigated the therapeutic potential of water extract of Ajania fruticulosa (WEAF) against NAFLD in cellular and animal models. WEAF significantly attenuated obesity, lipid accumulation, liver injury, and inflammation in NAFLD mice. Next, UPLC-MS/MS-based network pharmacology and molecular biology revealed that WEAF alleviated NAFLD by TLR2-mediated MYD88/NF-κB and SREBP1/PPAR-γ pathways, with 3,4-dihydroxyphenylpropionic acid, glycitein, and isorhapontigenin identified as the primary bioactive compounds. Finally, molecular docking, molecular dynamics, drug affinity responsive target stability, and cellular thermal shift assay confirmed that glycitein and isorhapontigeni

SUBMITTER: Chen C 

PROVIDER: S-EPMC12920793 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature