Small Molecule Peptide and the Potential Mechanism of Shanxi Vinegar Based on UPLC-Q-TOF-MS Technology and Network Pharmacology

Abstract

Objective: To elucidate the small molecule peptides in Shanxi vinegar and further explore their potential mechanism of action against cardiovascular and other related diseases. Methods: The small molecule peptides of Shanxi vinegar were analyzed using ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-Q-TOF-MS/MS). The targets and pathways of small molecule peptides were predicted via Genecards, Drugbank 5.0, DAVID, and other databases. The "component-target-signaling pathway-disease" network was constructed using Cytoscape software. Autodock Dock 1.5.6 and Pymol 2.2.0 were used to perform molecular docking between the core targets of Shanxi vinegar and the components. Results: A total of 41 small molecule peptide compounds were identified by UPLC-Q-TOF-MS/MS, which including 27 cyclic dipeptides, 10 linear dipeptides, and 4 tripeptides. The "component-target-signaling pathway-disease" network, contributing to the health-promoting effects on cardiovascular and obesity, encompasses 14 active components and 109 drug targets. A total of 59 pathways were identified by Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. Molecular docking results demonstrated favorable binding interactions between the core targets (F2, MAPK1, MMP9, VCAM1) and the corresponding active components Cyclo (Leu-Pro), Val-Val, Pro-Phe, Cyclo (His-Pro) in Shanxi vinegar, which preliminarily confirming the accuracy of the network pharmacology prediction. Conclusion: Shanxi vinegar might prevent and regulate cardiovascular diseases and obesity through multiple components, targets and pathways.

Keywords

• shanxi vinegar
• small molecule peptide
• uplc-q-tof-ms/ms
• network pharmacology
• mechanism