Yuhe Shi, Qing Li, Jue Zhu, Chao wen Hou, Xiao ling Li, Xiang dan Liu, Qiao zhen Tong

Based on Serum Pharmacochemistry and Virtual Screening Technique Analysis Used to Explore the Potential Active Ingredients and Possible Anti- Coronary Heart Disease Mechanisms of Salvia miltiorrhiza Bunge

  • Organic Chemistry
  • Computer Science Applications
  • Drug Discovery
  • General Medicine

Aims and Objective:: This study aimed to identify the bioactive compounds and explore the multi-target mechanisms of Salvia miltiorrhiza Bunge (SMB) against coronary heart disease (CHD) using an integrated serum pharmacochemistry and network pharmacology approach. Materials and Methods:: The chemical constituents of SMB were characterized by UPLC-MS. The absorbed ingredients and metabolites after oral SMB administration were identified in rat serum. Therapeutic targets of SMB against CHD were predicted by intersecting the targets of absorbed compounds from databases and CHD-associated genes. Protein-protein interaction network, pathway analysis, molecular docking, and molecular dynamic simulation were performed. Results:: A total of 61 SMB-derived compounds were identified in rat serum. Network analysis revealed 111 candidate targets highly related to CHD pathways. Further topological analysis identified 10 hub targets and 20 key active compounds, constructing an informative compoundtarget- pathway network. PTGS2 and TNF were predicted as primary targets of SMB against CHD based on molecular dynamic simulation. Conclusion:: This integrated approach identified bioactive compounds and multi-target mechanisms of SMB against CHD. The results provide scientific evidence supporting SMB's clinical efficacy and reveal potential anti-CHD targets.

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