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Nutrients
Volume 17
Issue 1
10.3390/nu17010071
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Article

The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments

by
Shuanggou Zhang
1,2,†,
Yuanfei Yang
3,†,
Ruohan Zhang
1,2,
Jian Gao
3,
Mengyun Wu
3,
Jing Wang
1,3,
Jun Sheng
1 and
Peiyuan Sun
1,3,*
1
Key Laboratory of Pu-er Tea Science, Ministry of Education, Yunnan Agricultural University, Kunming 650201, China
2
College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China
3
College of Science, Yunnan Agricultural University, Kunming 650201, China
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Nutrients 2025, 17(1), 71; https://doi.org/10.3390/nu17010071
Submission received: 1 December 2024 / Revised: 23 December 2024 / Accepted: 25 December 2024 / Published: 28 December 2024
(This article belongs to the Section Phytochemicals and Human Health)
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Abstract

Background: Alpiniae oxyphyllae Fructus (AOF) is a medicinal and edible resource that holds potential to ameliorate hyperuricemia (HUA), yet its mechanism of action warrants further investigation. Methods: We performed network pharmacology, molecular docking, molecular dynamics simulation, and in vitro experiments to investigate the potential action and mechanism of AOF against HUA. Results: The results indicate that 48 potential anti-HUA targets for 4 components derived from AOF were excavated and predicted through public databases. Gene Ontology (GO) enrichment analysis indicated that there are 190 entries related to biological process, 24 entries related to cellular component, 42 entries related to molecular function, and 44 entries related to Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathways. The results of molecular docking showed that the main active ingredients of AOF may have potential therapeutic effects on immune system disorders and inflammation caused by HUA by binding to targets including peroxisome-proliferator-activated receptor gamma (PPARG), estrogen receptor 1 (ESR1), prostaglandin G/H synthase 2 (PTGS2), and 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR). Subsequently, we further determined the stability of the complex between the core active ingredient and the core target proteins by molecular dynamics simulation. The results of cell experiments demonstrated that stigmasterol as the core active ingredient derived from AOF significantly upregulated the expression levels of ESR1 and PPARG (p < 0.001) to exert an anti-HUA effect. Conclusions: In summary, we have systematically elucidated that the mechanism of main active ingredients derived from AOF mainly exert their pharmacological effects by acting on multiple targets in this study. Our studies will provide a scientific basis for the precise development and utilization of AOF.
Keywords: Alpiniae oxyphyllae fructus; hyperuricemia; network pharmacology; molecular docking; molecular dynamics simulation; in vitro experiments Alpiniae oxyphyllae fructus; hyperuricemia; network pharmacology; molecular docking; molecular dynamics simulation; in vitro experiments

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MDPI and ACS Style

Zhang, S.; Yang, Y.; Zhang, R.; Gao, J.; Wu, M.; Wang, J.; Sheng, J.; Sun, P. The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments. Nutrients 2025, 17, 71. https://doi.org/10.3390/nu17010071

AMA Style

Zhang S, Yang Y, Zhang R, Gao J, Wu M, Wang J, Sheng J, Sun P. The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments. Nutrients. 2025; 17(1):71. https://doi.org/10.3390/nu17010071

Chicago/Turabian Style

Zhang, Shuanggou, Yuanfei Yang, Ruohan Zhang, Jian Gao, Mengyun Wu, Jing Wang, Jun Sheng, and Peiyuan Sun. 2025. "The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments" Nutrients 17, no. 1: 71. https://doi.org/10.3390/nu17010071

APA Style

Zhang, S., Yang, Y., Zhang, R., Gao, J., Wu, M., Wang, J., Sheng, J., & Sun, P. (2025). The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments. Nutrients, 17(1), 71. https://doi.org/10.3390/nu17010071

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