Pharmacodynamic material basis and molecular mechanism ofTripterygium wilfordiiin treating rheumatoid arthritis based on computational simulation / 中国组织工程研究

ABSTRACT

BACKGROUND:Tripterygium wilfordi and its certain monomers have exact clinical effects on rheumatoid arthritis. However, there are few studies about a systematic discussion on pharmacodynamic material basis and molecular mechanism of Tripterygium wilfordi. OBJECTIVE:To explore the pharmacodynamic material basis and molecular mechanism ofTripterygium wilfordi in treating rheumatoid arthritis. METHODS: Based on the platform of Discovery Studio 4.0, the molecular set of Tripterygium wilfordiwas built and compared with the rheumatoid arthritis drug set from Therapeutic Target Database in chemical space. After that, network pharmacology was used to explore the interactions ofTripterygium wilfordi and therapeutic targets related to rheumatoid arthritis. RESULTS AND CONCLUSION:The molecular sets ofTripterygium wilfordi and drugs for treating rheumatoid arthritis had similar chemical space. The pharmacodynamic material basis ofTripterygium wilfordi had 46 compounds, such as celacinnine, epigalocatechin, euonine, triptolide. They could mediate inflammation, regulate immune response, inhibit cartilage and bone destruction, improve blood stasis-type rheumatoid arthritis by acting on 10 targets, such as tumor necrosis factor-α, JAK-1, matrix metaloproteinase-1, matrix metaloproteinase-3, matrix metaloproteinase-9. Computer simulation could intuitively trace out the multi-ingredient, multi-target and multi-pathway effects of Tripterygium wilfordi.