Integrated Serum Pharmacochemistry, Network Pharmacology, and Molecular Docking to Study the Mechanism of Rhubarb against Atherosclerosis

Zhi-Yan Cai; Shu-Jiao Li; Yu-Qing Wang

doi:10.2174/0113892010296117240531071301

Integrated Serum Pharmacochemistry, Network Pharmacology, and Molecular Docking to Study the Mechanism of Rhubarb against Atherosclerosis

Curr Pharm Biotechnol. 2024 Jun 6. doi: 10.2174/0113892010296117240531071301. Online ahead of print.

Authors

Zhi-Yan Cai^{1

2}, Shu-Jiao Li^{1

3}, Yu-Qing Wang^{1

3}

Affiliations

¹ Center of Scientific Research, Nanyang Medical College, Nanyang, 473061, China.
² College of Life Science and Agricultural Engineering, Nanyang Normal University, Nanyang, 473061, China.
³ Key Laboratory of Traditional Chinese Medicine Effector and Quality Control, Institute of Nanyang Geoherbs (Artemisia argyi), Nanyang Medical College, Nanyang 473061, China.

PMID: 38847162
DOI: 10.2174/0113892010296117240531071301

Abstract

Background: Atherosclerosis (AS) is a chronic inflammatory disease characterized by the accumulation of lipids, the formation of lesion plaques, and the narrowing of arterial lumens. Rhubarb has significant effects against AS, but there is a lack of analysis and exploration of the mechanism of action of the transitional components in serum containing rhubarb.

Objective: This work aims to combine serum pharmacochemistry, network pharmacology, and molecular docking to explore active ingredients and mechanism of rhubarb against AS.

Method: Firstly, the components of rhubarb in blood samples were identified using HPLC-QTOF/MS. The ingredients-targets-disease interaction network of rhubarb was constructed through network pharmacology. Then, molecular docking between the ingredients and the core targets was carried out using the Autodock Vina software.

Results: Eleven active ingredients and five metabolites were preliminarily identified. The network pharmacology results showed that chrysophanol, resveratrol, and emodin might have potential pharmacological effects on AS. The PPI network showed that the key proteins were PTGS2, ESR1, PTGS1, and ELANE. GO analysis revealed that genes were mainly enriched in the inflammatory response and response to exogenous stimuli. Moreover, these genes were related to IL-17 signaling pathways, lipid and atherosclerosis, and other pathways. Molecular docking analyses showed that chrysophanol and emodin have strong binding affinities with the target proteins PTGS2 and PTGS1.

Conclusion: A comprehensive strategy combining serum pharmacochemistry with network pharmacology and molecular docking was employed to investigate the active ingredients and the mechanism of rhubarb in treating AS, which provided a basis for studying the pharmacological effects and action mechanisms of rhubarb.

Keywords: HPLC-Q-TOF/MS; atherosclerosis; molecular docking; network pharmacology; rhubarb; serum pharmacochemistry.