The Potential Effects and Mechanisms of Rhododendron molle Against Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

Title:The Potential Effects and Mechanisms of Rhododendron molle Against Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

Volume: 21

Author(s): Xianxian Zhao, Yu Shen, Yongchun Huang, Xinyuan Li, Liangfang Dai and Xiangdong Luo*

Affiliation:

• College of Life Science, Jiangxi Normal University, Nanchang 330022, China

Keywords: Rhododendron molle, rheumatoid arthritis, network pharmacology, molecular docking, action target, drug active compound.

Abstract: Background: Rheumatoid arthritis (RA) is a self-inflammatory disease with increasing global morbidity and high disability. The Chinese herbal medicine Rhododendron molle G. Dons has been conventionally used to control RA without side effects for hundreds of years, but its effect and mechanism for anti-RA are still unclear.

Objective: The objective of this study is to study the potential effect and mechanism of R. molle against RA from the perspective of action targets and molecular pathways.

Methods: In this study, systemic network pharmacology was used to explore the potential effect and mechanisms of R. molle against RA, including drug active components collection, target prediction, PPI network construction, and GO and KEGG pathway enrichment analyses. At last, molecular docking was carried out to estimate the pharmacological effects and mechanisms.

Results: A total of 19 drug-active compounds from R. molle and 188 potential therapeutic targets for RA were screened. According to the results of molecular docking, the interaction between 4 key active compounds (rhodojaponin III, quercetin, kaempferol, rhodojaponin VI) and 10 core target proteins (TNF, AKT1, ALB, IL-1β, TP53, EGFR, CASP3, MMP9, PTGS2, BCL2) is the closest. The results of enrichment analysis showed that the most enriched pathways were pathways related to inflammation, human T-cell leukemia virus type I infection, PI3K-Akt and IL-17.

Conclusion: The Chinese herbal medicine R. molle may regulate multiple pathways by interacting with multiple drug-active compounds and core targets, and cause the patient's immune system to respond accordingly, reducing the release of inflammatory factors, and relieving joint pain.

Cite this article as:

Zhao Xianxian, Shen Yu, Huang Yongchun, Li Xinyuan, Dai Liangfang and Luo Xiangdong*, The Potential Effects and Mechanisms of Rhododendron molle Against Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking, Letters in Drug Design & Discovery 2024; 21 () . https://dx.doi.org/10.2174/0115701808300289240530114612