精制透骨消痛颗粒防治骨性关节炎的计算机药理学

采用分子相似性分析、化学空间、分子对接、生物网络技术和药代动力学性质预测等计算机药理学方法研究中药精制透骨消痛颗粒中514个化合物的药理学机制. 结果表明: 该复方所含化合物在化学结构上具有多样性及大部分化合物在化学空间上具有类药性质; 通过514 与35个骨性关节炎疾病相关的公认靶标的相互作用及它们在靶空间的分布上阐明了精制透骨消痛颗粒防治骨性关节炎的可能作用机理, 发现了一些潜在的活性分子; 通过分析药物库中骨性关节炎的药物-靶点的作用网络及精制透骨消痛颗粒中分子-靶点的作用网络的异质性值、特征路径长度等特征, 揭示精制透骨消痛颗粒的多药物、多靶点、多途径分子作用机制. 结果有助于理解中药精制透骨消痛颗粒的复杂作用机制.

Computational Pharmacology of Jingzhi Tougu Xiaotong Granule in Preventing and Treating Osteoarthritis

The pharmacological mechanism of 514 compounds contained in a Chinese medicine,Jingzhi Tougu Xiaotong Granule (JZTGXTG) was studied by computational pharmacological methods including analysis of molecular similarity,chemical space,molecular docking,network technology,and the predictions of absorption,distribution,metabolism,excretion and toxicity (ADME/T).Results show that compounds in JZTGXTG have the diverse structural properties and most of these compounds have good drug-like properties in their chemical...