Integration of Untargeted Metabolomics, Network Pharmacology, Single-Cell RNA Sequencing, and Molecular Dynamics Simulation Reveals GOT1, CYP1A2, and CA2 as Potential Targets of Huang Qin Decoction Preventing Colorectal Cancer Liver Metastasis.

ABSTRACT: Background: Huang Qin Decoction (HQD) is a well-established Traditional Chinese Medicine (TCM) formulation recognized for its application in the treatment of colorectal cancer (CRC). However, the precise therapeutic mechanisms remain inadequately defined. Methods: This study integrates metabolomics from a mouse model and network pharmacology to screen potential targets and bio-active ingredients of HQD. The pharmacological activity of HQD for CRC was evidenced via single-cell RNA sequencing (scRNA-seq), molecular docking, and molecular dynamics simulations. Atomic force microscopy (AFM) assays and cellular experimental validation were used to confirm the relative mechanisms. Results: The metabolite profile undergoes significant alterations, with metabolic reprogramming

SUBMITTER: Li T 

PROVIDER: S-EPMC12299530 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature