Molecular mechanisms of Toddalia asiatica against rheumatoid arthritis: bioinformatics and molecular dynamics simulation

• Toddalia asiatica contains 22 core active ingredients that target multiple pathways involved in rheumatoid arthritis pathogenesis. • Dihydrochelerythrine and 8-Methoxychelerythrine specifically bind to PLCG2 and MAPK8, respectively, revealing potential molecular targets. • Bioinformatics and molecular dynamics simulations provide a robust approach to elucidate the multi-target mechanisms of traditional Chinese medicine. • The study supports the traditional use of Toddalia asiatica for rheumatoid arthritis and offers a foundation for developing novel therapeutic agents.