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. 2022 Feb;10(4):198.
doi: 10.21037/atm-22-419.

Using network pharmacology and molecular docking to explore the underlying anti-inflammatory mechanism of Wuyao-Danshen to treat endometriosis

Jie Zhu  1 , Xiaoou Xue  1 , Zhiping He  1 , Jiawei Zhang  1 , Haiyun Sun  1
Affiliations

Using network pharmacology and molecular docking to explore the underlying anti-inflammatory mechanism of Wuyao-Danshen to treat endometriosis

Jie Zhu et al. Ann Transl Med. 2022 Feb.

Abstract

Background: This study sought to explore the anti-inflammatory mechanism of Wuyao (radix linderae)-Danshen (salviae miltiorrhiza) in endometriosis (EMS) based on network pharmacology and molecular docking.

Methods: The active constituents of Wuyao-Danshen were collected and identified using the Traditional Chinese Medicine Systems Pharmacology Database, and used to predict and identify the protein targets. The EMS targets and anti-inflammatory targets were obtained from Genecards, Online Mendelian Inheritance in Man, and Drugbank. The Search Tool for the Retrieval of Interacting Genes/Proteins database was used to analyze the protein interactions (PPIs) and core targets, and a target PPI network was constructed by importing the software of Cytoscape. The Metascape database was used to conduct enrichment analyses of the Gene Ontology (GO) functions and the Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathways for the key anti-inflammatory targets of EMS. Finally, Autodock Vina software was used to verify the results of the active ingredients and key anti-inflammatory targets.

Results: There were 8 active components in Wuyao, 65 in Danshen, and 591 corresponding protein targets in Danshen, and 375 in Wuyao, including luteolin, quercetin, vancomyl alcohol, and salvianol. One thousand and six hundred eighty-nine disease targets, 1,216 anti-inflammatory targets, and 144 key anti-inflammatory targets were identified, including the (signal transduction and transcriptional activator 3) STAT3, phosphatidyl inositol-3 kinase regulates subunit 1 (PIK3R1) and mitogen-activated protein kinase 1 (MAPK1) protein kinase B. Three hundred and fifty-three biological processes (BPs), 21 cellular components, and 25 molecular functions (MFs) were enriched with GO functions, and 108 KEGG pathways were enriched and analyzed, including the MAPK and PI3K-Akt signaling pathways. Molecular docking confirmed that luteolin, coumarin, and quercetin could bind to the key target proteins (i.e., STAT3, PIK3R1, and MAPK1).

Conclusions: Based on network pharmacology and molecular docking, Wuyao-Danshen was found to act on EMS through anti-inflammatory targets and related signaling pathways. Our findings provide a basis for further research.

Keywords: Network pharmacology; Wuyao-Danshen; anti-inflammatory; endometriosis (EMS); molecular docking.

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Conflict of interest statement

Conflicts of Interest: All authors have completed the ICMJE uniform disclosure form (available at https://atm.amegroups.com/article/view/10.21037/atm-22-419/coif). The authors have no conflicts of interest to declare.

Figures

Figure 1
Figure 1
Drug-compound-target network diagram.
Figure 2
Figure 2
Venn diagram of the intersection of drug—EMS—anti-inflammatory. EMS, endometriosis; NYZ, Endometriosis; YW, drug (wuyao-danshen); KY, anti-inflammatory..
Figure 3
Figure 3
Interaction network diagram of key anti-inflammatory target proteins.
Figure 4
Figure 4
Histogram of GO enrichment at key targets. GO, Gene Ontology; BP, biological process; CC, cellular component; MF, molecular function.
Figure 5
Figure 5
KEGG enrichment pathway analysis of key targets. KEGG, Kyoto Encyclopedia of Genes and Genomes.
Figure 6
Figure 6
Molecular docking diagram of some key targets and active ingredients.
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