ABSTRACT Mass spectrometry‐based metabolomics is a useful strategy for characterizing metabolic remodeling in cancer cells and evaluating complex botanical formulations. This study investigated the anti–breast cancer effects of Shentong Zhuyu Decoction (STZYD) by integrating UPLC‐QTOF/MS–based chemical profiling, untargeted metabolomics, network pharmacology, molecular docking, and Western blotting. STZYD inhibited the viability of MDA‐MB‐231 and MCF‐7 cells in a dose‐dependent manner, with IC 50 values of 11.57 and 18.26 mg/mL, respectively. UPLC‐QTOF/MS initially detected 2493 chromatographic‐mass spectrometric features in the STZYD extract, which were curated into 889 nonredundant putatively annotated compounds. Cellular metabolomics revealed 233 differential metabolites, with glycolysis/gluconeogenesis being one of the most significantly enriched pathways. STZYD treatment altered the abundance of glycolysis/gluconeogenesis‐related metabolites, including d ‐glucose, G6P/F6P, PEP, pyruvate, and lactate, suggesting glycolysis‐related metabolic remodeling. Network pharmacology and molecular docking predicted the PI3K/AKT axis as a potential regulatory pathway. Western blotting showed that STZYD decreased PI3K, AKT, p‐PI3K, and p‐AKT levels. These findings suggest that STZYD exerts anti–breast cancer effects in vitro, at least partly through PI3K/AKT‐associated glycolysis‐related metabolic remodeling.
ABSTRACT Zhishi Dahuang decoction (ZDD), a modified prescription derived from classical TCM formulae, remains poorly characterized regarding its material basis and molecular mechanisms against gastric cancer. In this study, ultra‐performance liquid chromatography–tandem mass spectrometry (UPLC‐MS/MS) untargeted metabolomics was used to comprehensively profile the chemical constituents of ZDD, identifying 253 compounds; composite evidence‐based screening yielded 45 putative active components—including reported antitumor compounds and characteristic herbal constituents—primarily flavonoids, triterpenoid saponins, and anthraquinones. Integrating network pharmacology with gastric cancer transcriptomic data (GSE29272) identified 217 potential anti–gastric cancer targets, and protein–protein interaction (PPI) network analysis revealed hub targets including TP53, SRC, STAT3, EGFR, and AKT1, of which TP53, SRC, and STAT3 were selected as representative targets for molecular docking. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses indicated that these targets are mainly involved in classical tumor‐associated pathways, including PI3K‐Akt, MAPK, PD‐1/PD‐L1 immune checkpoint, and HIF‐1 signaling. Molecular docking showed that multiple core components exhibit favorable binding affinity with the three representative targets. These findings suggest that ZDD may exert anti–gastric cancer effects through synergistic multicomponent, multitarget, and multipathway regulation, providing a theoretical basis for further experimental verification of its mechanisms.
ABSTRACT The aim of this study is to investigate the changes in the chemical composition of Panax notoginseng induced by honey processing, to evaluate the storage stability of honey‐processed notoginseng under accelerated conditions in an artificial climate chamber, and to provide a scientific basis for the quality control, packaging, and storage of the processed product. An HPLC fingerprinting method was established, and the differences in chemical composition among fresh, dried, and honey‐processed notoginseng were studied and compared. Eleven ginsenosides, namely, Rb 1 , Rb 2 , Rb 3 , R 1 , Re, Rg 1 , R‐Rg 3 , S‐Rg 3 , Rh 1 , Rh 4 , and Rk 3 , were simultaneously quantified by HPLC. The storage stability of honey‐processed notoginseng was evaluated by HPLC fingerprinting and multi‐indicator content determination over 0, 1, 3, and 6 months of storage in an artificial climate chamber. Compared with fresh notoginseng, both dried and honey‐processed samples showed significantly decreased contents of most ginsenosides, whereas the contents of Rb 2 , Rb 3 , Rh 1 , R‐Rg 3 , and S‐Rg 3 increased in honey‐processed notoginseng. Principal component analysis revealed that the contribution of Rb 1 increased significantly and became dominant after honey processing, at the expense of R 1 , Re, and Rg 1 . The stability study demonstrated that the total content of the 11 ginsenosides in honey‐processed notoginseng remained relatively stable during the first 3 months of storage, whereas its variation range increased markedly at 6 months. Honey processing significantly altered both the content and the composition of ginsenosides in P. notoginseng , and the processed product remained chemically stable for up to 3 months of accelerated storage. These findings provide a scientific basis for the quality control, packaging, and storage of honey‐processed notoginseng.
ABSTRACT Chronic obstructive pulmonary disease (COPD) is characterised by persistent airway injury and remodelling, and the mechanisms by which Chai‐Hu‐Gui‐Zhi Decoction (CGD) acts in COPD remain unclear. This study investigated whether CGD attenuates airway remodelling through the TGF‐β1/Smads–EMT–ECM signalling axis. A mouse COPD model was established by cigarette‐smoke exposure plus intranasal lipopolysaccharide. After model induction, mice received dexamethasone acetate or low‐, medium‐ or high‐dose CGD for 28 days. UHPLC‐MS/MS, network pharmacology, molecular docking, molecular dynamics, proteomics, metabolomics, ELISA, western blotting, RT‐PCR, pulmonary function testing and histopathology were integrated. CGD dose‐dependently improved pulmonary function and lung pathology and reduced BALF total protein, NO, VEGF, IFN‐γ, MPO, CXCL1 and serum 8‐OHdG. Multi‐omics and network analyses implicated phenylalanine/tyrosine/tryptophan biosynthesis, the histidine–glutamate–hypoxanthine axis, MAPK, PI3K–Akt and TGF‐β1‐related pathways. Validation showed that CGD decreased TGF‐β1, p‐SMAD2/3, SMAD2/3, MMP‐9 and TIMP‐1; increased SMAD7 and E‐cadherin; and regulated Smad2/Smad3/Smad7 mRNA. CGD may attenuate COPD airway remodelling, in association with suppressed TGF‐β1/Smads signalling, restored SMAD7‐mediated feedback, limited EMT and rebalanced ECM remodelling.
ABSTRACT Metabolites from probiotic bacteria are gaining wider recognition as bioactive compounds having possible applications in the food, pharmaceutical, and healthcare sectors. Of these, Bacillus coagulans is one of the spore‐producing probiotics recognized for its robustness and physiological benefits; however, there is a lack of information regarding the chemical diversity of these bacteria. This study aims to identify the bioactive compounds produced by B. coagulans (MTCC 9872) through the process of gas chromatography–mass spectrometry (GC–MS). Ethyl acetate, benzene, chloroform, hexane, and methanol were used to obtain the extracts of 4‐day‐old cultures. A total of 32 metabolites have been identified from diverse classes of chemicals including organic acids, hydrocarbons, carbohydrates, amino acid derivatives, phenols, and esters. Glycerol, azelaic acid, deoxyspergualin, and 2,4‐di‐tert‐butylphenol are some of the important chemicals with antimicrobial, antioxidative, anti‐inflammatory, immunomodulating, and antitumor activities. The current findings confirm that B. coagulans has potential applications in producing functional foods, nutraceuticals, and therapeutic products.
