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

Jie Zhu, Xiaoou Xue, Zhiping He, Jiawei Zhang, Haiyun Sun
Annals of translational medicine · 2022 · vol. 10(4) , pp. 198 · doi:10.21037/atm-22-419 · PMID:35280377 · PMC8908112 · W4214694889
article OA: gold CC0 ⤵ 6 in-corpus citations
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⚙ AI-generated summary by claude@2026-06, 2026-06-07 ⓘ

This study used network pharmacology and molecular docking to reveal that Wuyao-Danshen treats endometriosis by targeting inflammation-related genes and pathways.

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⚙ AI-generated deep summary by claude@2026-06, 2026-06-07 ⓘ

This study used network pharmacology and molecular docking to explore anti-inflammatory mechanisms of Wuyao-Danshen (Wudan pill components: Radix linderae–Salvia miltiorrhiza) for endometriosis. Active ingredients and predicted targets were collected from TCMSP/PubChem and Swiss Target Prediction, disease-associated anti-inflammatory targets were gathered from multiple databases (GeneCards, OMIM, DrugBank, TTD, DISGENET), overlapping targets were analyzed via STRING protein–protein interaction networks and Cytoscape topology, and enriched GO/KEGG pathways were assessed using Metascape; molecular docking was then performed between selected core components and core targets from PDB. Key predicted anti-inflammatory targets included STAT3, PIK3CA/PIK3R1, MAPK1, AKT1, HRAS, EGFR, and BDKRB1, with docking used to support component–target binding. The analysis is entirely in silico and relies on database-derived predictions and thresholds, with no experimental validation reported in the provided text. This paper is centrally about endometriosis — it specifically applies network pharmacology and docking to propose the anti-inflammatory molecular targets and pathways by which Wuyao-Danshen (Wudan pill) may treat endometriosis.

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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: ). 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.

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endometriosis

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