Zheng Chun-Song, Xu Xiao-Jie, Ye Hong-Zhi
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350108.
Zhongguo Zhong Xi Yi Jie He Za Zhi. 2012 Mar;32(3):375-9.
To explore the material basis of Caulis sinomenii (CS) in treating osteoarthritis (OA), and to give a pharmacodynamic illustration for the multi-targeting therapeutics of CS.
The computational methods, consisting of molecular docking and biological network were carried out to search the database targeting twelve important OA related enzymes: ASAMTS4, ASAMTS5, MMP-1, MMP-3, MMP-13, MMP-8, MMP-2, COX-2, COX-1, IL-1beta, TNF-alpha, iNOS, and map the ligand-target interaction networks about molecules from CS and DrugBank. After that, an aggregate analysis was performed to analyze the mechanisms of compositions in CS.
Totally 14 had good interaction in all molecules in database with two or more than two of the OA correlated enzymes, and 6 molecules had interaction with four or more enzymes. Moreover, both herb ligand-target interaction network and drug ligand-target interaction network were similar in the interaction profiles and network features, which revealed multi-drugs effects in CS.
There were a lot of multi-target molecules in CS, providing pharmacodynamic illustrations for the multi-target therapeutics of Chinese medicine. Meanwhile, they supplied certain reference and inspiration for finding out new drugs for OA therapy.
探讨青风藤治疗骨关节炎（OA）的物质基础，为青风藤多靶点治疗提供药效学依据。
采用分子对接和生物网络等计算方法，在数据库中搜索针对12种与OA相关的重要酶（ASAMTS4、ASAMTS5、MMP - 1、MMP - 3、MMP - 13、MMP - 8、MMP - 2、COX - 2、COX - 1、IL - 1β、TNF - α、iNOS）的靶点，并绘制青风藤分子与DrugBank中分子的配体-靶点相互作用网络。之后，进行综合分析以解析青风藤中成分的作用机制。
数据库中共有14种分子与两种或两种以上OA相关酶具有良好相互作用，6种分子与4种或更多酶有相互作用。此外，草药配体-靶点相互作用网络和药物配体-靶点相互作用网络在相互作用谱和网络特征方面相似，揭示了青风藤的多药效应。
青风藤中存在众多多靶点分子，为中药多靶点治疗提供了药效学依据。同时，为寻找OA治疗新药提供了一定的参考和启示。
