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Integrated DIA proteomics and molecular docking studies on the potential anti-inflammatory mechanism of Anwulignan
Binglan Tang1, Lang Qin2, Ben Qin1
1Guangxi Key Laboratory of Medicinal Resources Protection and Genetic Improvement, Guangxi Engineering Research Center of TCM Resource Intelligent Creation, National Center for TCM Inheritance and Innovation, Guangxi Botanical Garden of Medicinal Plants, Nanning, 530023, China.
Objective:
This study aims to explore the anti-inflammatory mechanism of Anwulignan (AN) by integrating proteomics, molecular docking, and in vitro cell models.
Methods:
A lipopolysaccharide (LPS)-induced inflammatory model in RAW264.7 cells was established. The cells were divided into a control group, a model group (LPS treatment), and a drug treatment group (LPS + AN). Data-independent acquisition proteomics was employed to screen differentially expressed proteins using the thresholds of fold change greater than 1.2 or less than 0.8 and p < 0.05. Bioinformatics analysis and molecular docking were combined to identify core targets and regulatory pathways, which were subsequently validated by Western blot.
Results:
A total of 129 potential anti-inflammatory targets and six core targets of AN were identified. KEGG enrichment analysis indicated that the anti-inflammatory effects of AN primarily involve protein processing in the endoplasmic reticulum, as well as the p53, FoxO, and RIG-I-like receptor signaling pathways. Molecular docking analysis revealed that AN exhibits strong binding affinities with these core targets. Western blot validation further confirmed that AN significantly downregulates the expression of pro-inflammatory proteins (CYCS, MAPK14, ATM, and EIF2AK2) and upregulates the expression of anti-inflammatory proteins (CDKN1A and RBX1) in RAW264.7 cells.
Conclusion:
AN exerts synergistic anti-inflammatory effects through a multi-target and multi-pathway manner, primarily by modulating core targets, along with their associated signaling pathways.