biostudies-literatureLi TNatural Science Foundation of China (NSFC)CAMS Innovation Fund for Medical Sciences (CIFMS) Grant1052https://www.ebi.ac.uk/biostudies/studies/S-EPMC12299530biostudies-literatureUnknown18(7)<b>Background:</b> 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. <b>Methods:</b> 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. <b>Results:</b> The metabolite profile undergoes significant alterations, with metabolic reprogrammingPharmaceuticals (Basel, Switzerland)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.PMC12299530817737502023-I2M-2-009Zhou MRen XZhang FYang LZhu ZYang MZhao WZeng ZZhou YHou YYan ZLi TLv SfalseIntegration 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.<b>Background:</b> 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. <b>Methods:</b> 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. <b>Results:</b> The metabolite profile undergoes significant alterations, with metabolic reprogramming2025-01-01T00:00:00Z2025 Jul2025-08-13T03:04:43.31Z2025-08-13T03:04:43.31ZS-EPMC122995304073233910.3390/ph18071052