Department of Chemistry, Faculty of Science, Honghe University, Mengzi 661199, China.
Department of Pharmacy, Anqing Medical College, Anqing, China.
Comb Chem High Throughput Screen. 2020;23(9):955-971. doi: 10.2174/1386207323666200514073428.
Mycoplasmal pneumonia (MP) can lead to inflammation, multiple system immune damage, and mixed infection in children. The pathogenesis is still unclear. Shuang-Huang-Lian (SHL) oral liquid can treat acute upper respiratory tract infection, acute bronchitis and light pneumonia. However, our current understanding of the molecular mechanisms supporting its clinical application still lags behind due to the lack of researches. It is difficult to understand the overall sensitization mechanism of SHL oral liquid. The purpose is to explain the mechanism of action of drugs in this study, which is useful to ensure the safety of medication for children.
The therapeutic mechanism of SHL oral liquid was investigated by a system pharmacology approach integrating drug-likeness evaluation, oral bioavailability prediction, ADMET, protein-protein interaction worknet, Gene Ontology enrichment analysis, Kyoto Encyclopedia of Genes and Genomes database pathway performance, C-T-P network construction and molecular docking.
A total of 18 active ingredients contained in SHL oral liquid and 53 major proteins were screened out as effective players in the treatment of M. pneumoniae disease through some related pathways and molecular docking. The majority of targets, hubs and pathways were highly related to anti-mycoplasma therapy, immunity and inflammation process.
This study shows that the anti-bacterial effect of SHL oral liquid has multicomponent, multi-target and multi-pathway phenomena. The proposed approach may provide a feasible tool to clarify the mechanism of traditional Chinese medicines and further develop their therapeutic potentials.
肺炎支原体（MP）可引起儿童炎症、多系统免疫损伤和混合感染，其发病机制尚不清楚。双黄连口服液可治疗急性上呼吸道感染、急性支气管炎和轻症肺炎。但由于缺乏研究，我们目前对支持其临床应用的分子机制的了解仍落后。难以理解双黄连口服液的整体致敏机制。本研究的目的是解释药物的作用机制，这有助于确保儿童用药的安全性。
采用系统药理学方法，结合药物相似性评价、口服生物利用度预测、ADMET、蛋白质-蛋白质相互作用工作网络、基因本体富集分析、京都基因与基因组百科全书数据库通路分析、C-T-P 网络构建和分子对接，研究双黄连口服液的治疗机制。
通过相关通路和分子对接，从双黄连口服液中筛选出 18 种有效成分和 53 种主要蛋白质，作为治疗肺炎支原体病的有效成分。大多数靶点、枢纽和通路与抗支原体治疗、免疫和炎症过程高度相关。
本研究表明，双黄连口服液的抗菌作用具有多成分、多靶点、多途径的特点。所提出的方法可能为阐明中药的作用机制并进一步开发其治疗潜力提供一种可行的工具。
