Collaborative Innovation Center for Respiratory Disease Diagnosis and Treatment & Chinese Medicine Development of Henan Province, Henan University of Chinese Medicine, Zhengzhou 450046, China.
Henan Key Laboratory of Chinese Medicine for Respiratory Disease, Henan University of Chinese Medicine, Zhengzhou 450046, China.
J Tradit Chin Med. 2019 Jun;39(3):364-379.
To study the active compounds in Jinshui Huanxian formula in the treatment of pulmonary fibrosis with a pharmacological approach.
A systems pharmacology model, incorporating active compounds and targets prediction, and herbal-compound-target-disease network analysis, was established to predict the active substances and therapeutic mechanisms of Jinshui Huanxian formula. All compounds from the herbs of Jinshui Huanxian formula were obtained from drug database and the literature. Then, we analyzed the potential of herbs by predicting oral bioavailability and drug-likeness index. The com- pounds with oral bioavailability ≥ 30% and drug-likeness index ≥ 0.18 were obtained as candidate compounds for further analysis. We then used the systematic drug targeting tool to screen the targets for candidate compounds. The potential targets were projected into Therapeutic Target Database to collect their corresponding diseases. The candidate compounds, potential targets and their related diseases were applied to construct the compound-target and target-disease network.
Totally 136 compounds from Jinshui Huanxian formula and 265 potential targets were found. Compound-target network analysis suggested that different herbal drugs contained in the Jinshui Huanxian formula could regulate these similar targets to probably exert synergistic effect. Moreover, target proteins were mainly related to oxidoreductase activity, nicotinamide adenine dinucleotide phosphate binding, and G-protein coupled amine receptor activity, which might be associated with the therapeutic mechanisms of Jinshui Huanxian formula. In addition, Jinshui Huanxian formula was probably efficient for many different diseases, such as respiratory tract diseases, neoplasm, nervous system diseases, and cardiovascular diseases, according to target-disease network.
This study may provide a method to explore the potential active compounds in Jinshui Huanxian formula used to treat pulmonary fibrosis.
采用药理学方法研究金水还肺方治疗肺纤维化的活性化合物。
建立系统药理学模型，结合活性化合物和靶标预测以及草药-化合物-靶标-疾病网络分析，预测金水还肺方的活性物质和治疗机制。从金水还肺方的草药中获取所有化合物，并从药物数据库和文献中获取。然后，通过预测口服生物利用度和药物相似性指数来分析草药的潜力。获得口服生物利用度≥30%且药物相似性指数≥0.18的化合物作为进一步分析的候选化合物。然后使用系统药物靶向工具筛选候选化合物的靶标。将潜在靶标投射到治疗靶标数据库中以收集其相应的疾病。将候选化合物、潜在靶标及其相关疾病应用于构建化合物-靶标和靶标-疾病网络。
从金水还肺方中发现了 136 种化合物和 265 个潜在靶标。化合物-靶标网络分析表明，金水还肺方中不同的草药可能通过调节这些相似的靶标发挥协同作用。此外，靶蛋白主要与氧化还原酶活性、烟酰胺腺嘌呤二核苷酸磷酸结合和 G 蛋白偶联胺受体活性有关，这可能与金水还肺方的治疗机制有关。此外，根据靶标-疾病网络，金水还肺方可能对多种不同的疾病有效，如呼吸道疾病、肿瘤、神经系统疾病和心血管疾病。
本研究可能为探索金水还肺方治疗肺纤维化的潜在活性化合物提供一种方法。
