Chin J Integr Med. 2021 Feb;27(2):106-114. doi: 10.1007/s11655-020-3199-z. Epub 2020 May 09.

Network Pharmacology-Based Exploration of Synergistic Mechanism of Guanxin II Formula (II) for Coronary Heart Disease.

Chinese journal of integrative medicine

Song Sheng, Zhi-Xu Yang, Feng-Qin Xu, Ye Huang

PMID: 32388823 DOI: 10.1007/s11655-020-3199-z

Abstract

OBJECTIVE: To study the pharmacological mechanism of Guanxin II formula (II) for treatment of coronary heart disease (CHD).

METHODS: A network pharmacology-based method was utilized. First candidate compounds, targets of GX II were collected using PharmMapper, BATMAN-TCM, DrugBank and SwissTargetPrediction, and targets on CHD were mined from GeneCards, DisGenet, DrugBank and GEO. Afterwards, the big hub compounds and targets were chosen in the candidate compounds-direct therapeutic targets on the CHD (C-T) network and the direct therapeutic targets on the CHD (T-D) network. Furthermore, the Gene Ontology and Kyoto Encyclopedia of Genes and Genomes analysis were performed to identify the enriched terms. Finally, a molecular docking simulation strategy was adopted to verify the binding capacity between the big hub compounds and big hub targets on CHD.

RESULTS: First, 114 candidate compounds were selected with the following criteria: OB⩾30%, DL⩾0.18, and HL ⩾4 h. Then, 1,035 targets of GX II were gathered, while 928 targets on CHD were collected. Afterwards, 196 common targets of compound targets and therapeutic targets on CHD were defined as direct therapeutic targets acting on CHD. In addition, the contribution index (CI) in the C-T network was calculated, and 4 centrality properties, including degree, betweenness, closeness and coreness, in the T-D network, 4 big hub compounds, and 6 big hub targets were eventually chosen. Furthermore, the GO and KEGG analysis indicated that GX II acted on CHD by regulating the reactive oxygen species metabolism, steroid metabolism, lipid metabolism, inflammatory response, proliferation, differentiation and apoptosis. The docking results manifested excellent binding capacity between the 4 big hub compounds and 6 big hub targets on CHD.

CONCLUSION: This network pharmacology-based exploration revealed that GX II might prevent and inhibit the primary pathological processes of CHD.

Keywords: Chinese medicine; Guanxin II formula; coronary heart disease; molecular docking; network pharmacology

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Substances

• Drugs, Chinese Herbal

MeSH terms

• Coronary Disease* / drug therapy
• Drugs, Chinese Herbal / pharmacology
• Drugs, Chinese Herbal / therapeutic use
• Gene Ontology
• Humans
• Molecular Docking Simulation
• Protein Interaction Maps

Publication Types

• Journal Article