中国组织工程研究2016，Vol.20Issue(12)：1818-1824,7.DOI:10.3969/j.issn.2095-4344.2016.12.022
基于计算机模拟研究雷公藤治疗类风湿关节炎的药效物质基础与分子作用机制
Pharmacodynamic material basis and molecular mechanism ofTripterygium wilfordiiin treating rheumatoid arthritis based on computational simulation
摘要
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.关键词
生物材料/材料相容性/雷公藤/类风湿关节炎/软骨和骨损伤/免疫系统/血瘀证/分子对接/网络药理学分类
医药卫生引用本文复制引用
严培晶,郑春松,叶蕻芝,郑丽秀,鲍红娟..基于计算机模拟研究雷公藤治疗类风湿关节炎的药效物质基础与分子作用机制[J].中国组织工程研究,2016,20(12):1818-1824,7.基金项目
陈可冀中西医结合发展基金(CKJ2015010)；福建省教育厅A类科技项目(JA11331)Funding:the Developmental Fund of Chen Keji Integrative Medicine, No. CKJ2015010 （CKJ2015010）
Type A Science and Technology Project of the Education Department of Fujian Province, No. JA11331 （）
