To explore the active constituents of Sedum aizoon L in the treatment of coronary heart disease based on network pharmacology and molecular docking methodology

Bo-Jie Zhu; Guan-Ye Nai; Tian-Xiao Pan; Zhou-Fei Ma; Zi-Dong Huang; Zong-Ze Shi; Ying-Hua Pang; Na Li; Jia-Xi Lin; Gui-Mei Ling

doi:10.21037/atm-22-5391

To explore the active constituents of Sedum aizoon L in the treatment of coronary heart disease based on network pharmacology and molecular docking methodology

Ann Transl Med. 2022 Dec;10(24):1327. doi: 10.21037/atm-22-5391.

Authors

Affiliations

¹ The Department of Chinese Medicine, The People's Hospital of Baise, Baise, China.
² Department of Hematology, The Affiliated Hospital of Youjiang Medical University for Nationalities, Baise, China.
³ School of Dentistry, The Youjiang Medical University for Nationalities, Baise, China.

^# Contributed equally.

Abstract

Background: There is a lack of effective drugs for the treatment of coronary heart disease (CHD). Sedum aizoon L (SL) has multiple effects, and there is no report on CHD in SL at present. The aim of this study is to explore the mechanisms of action of SL in the treatment of CHD based on network pharmacology and molecular docking technology.

Methods: The targets and active ingredients of SL were screened using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, and CHD-related targets were obtained by searching GeneCards and DisGeNet databases. The intersection of LS active ingredient targets and CHD targets was used to construct a "drug-ingredient-disease-target" network using the Cytoscape software. The STRING database was used to construct a protein-protein interaction (PPI) network, and Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed. Key targets and core active ingredients were selected and molecular docking was performed using the AutoDock software.

Results: According to the predicted results, a total of 134 corresponding target genes for LS, 12 active components, 1,704 CHD-related targets, and 52 intersecting targets were obtained. GO function and KEGG pathway analysis showed that the key targets were involved with signal transducer and activator of transcription 3 (STAT3), tumor protein p53 (TP53), and vascular endothelial growth factor A (VEGFA). The molecular docking results showed that the key targets bound to the important active ingredients in a stable conformation. The core active ingredients of LS in the treatment of CHD were determined to be ursolic acid, myricetin, and beta-sitosterol.

Conclusions: SL may act on targets such as STAT3, TP53, and VEGFA through tumor necrosis factor (TNF) signaling pathway, interleukin 17A (IL-17A) signaling pathway, AGE-RAGE signaling pathway in diabetic complications, and other related pathways, thereby playing a role in preventing and treating CHD.

Keywords: Sedum aizoon L (SL); coronary heart disease (CHD); molecular docking; network pharmacology.