[Application status and challenges of molecular docking in development of traditional Chinese medicine].

Traditional Chinese medicine is precious treasure of ancient Chinese science and a key to unlocking the treasure trove of Chinese civilization. To elucidate the efficacy and mechanism of traditional Chinese medicines, scientists have been engaged in the research on the molecular basis and regulatory targets. Molecular docking is a computer-aided drug design method capable of visualizing the interaction between components and target proteins. With the progress in the modernization of traditional Chinese medicine and the advancement of algorithms and computing power, molecular docking has become an essential approach in the development of new traditional Chinese medicines. This article summarizes the recent research progress in molecular docking in the development of traditional Chinese medicine, aiming to provide valuable references for further screening of active components and offering insights for improving the development of new traditional Chinese medicines.

Network pharmacology combined with metabolomics to explore the mechanism for Lonicerae Japonicae flos against respiratory syncytial virus.

BACKGROUND: Respiratory Syncytial Virus (RSV) stands out as a primary contributor to lower respiratory tract infections and hospitalizations, particularly in infants. Lonicerae japonicae flos (LJF), a traditional Chinese medicine renowned for its efficacy against various viral infections, including RSV, has been widely employed. Despite its common use, the precise therapeutic mechanism of LJF against RSV remains elusive. This study aimed to investigate the underlying mechanism of LJF against RSV through network pharmacology and metabolomics. METHODS: In this study, based on network pharmacology, potential targets related to LJF and RSV were obtained from PubChem and Swiss Target Prediction. The core targets and pathways were established and verified by enrichment analysis and molecular docking. The anti-RSV efficacy of LJF was determined by in vitro experiments. Additionally, metabolomics analysis was integrated, allowing for the identification of differential metabolites and their correlation with targets following LJF treatment in the context of RSV infection. RESULTS: A total of 23 active ingredients and 780 targets were obtained, of which 102 targets were associated with LJF anti-RSV. The construction of the corresponding Protein-Protein Interaction (PPI) network unveiled potential core targets, including STAT3, TNF, and AKT1. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis revealed that LJF's anti-RSV effects primarily involve key pathways such as the PI3K-Akt signaling pathway, EGFR tyrosine kinase inhibitor resistance, and FoxO signaling pathway. Molecular docking showed that ZINC03978781, 4,5'-Retro-.beta.,.beta.-Carotene -3,3'-dione, 4',5'-didehydro and 7-epi-Vogeloside had better binding ability. The cellular assay showed that the therapeutic index of LJF against RSV was 4.79. Furthermore, 18 metabolites were screened as potential biomarkers of LJF against RSV, and these metabolites were mainly involved in the pathways of purine metabolism, linoleic acid metabolism, alpha-linolenic acid metabolism, and other related pathways. CONCLUSIONS: The intergration of network pharmacology and metabolomics can clarify the active targets and related pathways of LJF against RSV, which could provide a valuable reference for further research and clinical application of LJF.

Cobalt-loaded cherry core biochar composite as an effective heterogeneous persulfate catalyst for bisphenol A degradation.

Persulfate (PS)-based advanced oxidation processes have drawn tremendous attention for the degradation of recalcitrant pollutants, and cobalt composites are effective for PS activation to generate reactive species. In this study, composites of cobalt species loaded on cherry core-derived biochar (Co/C) were prepared with a one-step pyrolysis method. The Co/C catalyst was applied as a catalyst for PS activation to degrade bisphenol A (BPA). Factors influencing the degradation efficiency were examined, including the ratio of raw materials, Co/C and PS dosages, temperature, and solution pH. The Co/C catalyst prepared when the ratio of raw material was 1 : 1 (Co/C-50) could efficiently activate both peroxymonosulfate (PMS) and peroxydisulfate (PDS). When the initial concentration of BPA was 20 mg L-1, complete removal of BPA was achieved in the Co/C-50-PMS and Co/C-50-PDS systems within 8 min and 10 min, respectively. More than 70% of BPA could be mineralized in the Co/C-50-PS system. The free radical quenching experiments demonstrated that in the Co/C-50-PS system, the degradation of BPA was achieved through free radical, surface-bound free radical, and non-free radical pathways. The successful preparation of the Co/C-50-PS catalyst broadens the application of cobalt-based carbon materials in the activation of PS to remove organic pollutants.