Molecular docking and network connections of active compounds from the classical herbal formula Ding Chuan Tang
Molecular docking and network connections of active compounds from the classical herbal formula Ding Chuan Tang
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DOI：
10.7717/peerj.8685
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发表时间：
2020-03-05
期刊：
影响因子：
2.7
通讯作者：
Yang, Angela Wei Hong
中科院分区：
文献类型：
--
作者：
Clyne, Allison;Yang, Liping;Yang, Angela Wei Hong
背景资料：定喘汤（DCT）是一种传统的中草药配方，自宋代（公元960-1279年）以来一直被用于治疗喘息和哮喘相关适应症。本研究的目的是确定分子网络药理学连接，了解生物哮喘相关的DCT的作用机制，并有可能确定新的途径为哮喘drug development.Methods：采用分子对接（AutoDock维纳）和计算分析（Cytoscape 3.6.0）策略DCT化合物允许检查对接连接的蛋白质，DCT化合物和哮喘基因的目标。进一步分析这些识别出的蛋白质靶点，以建立和解释与哮喘疾病途径相关的网络连接。结果：通过数据库搜索，共识别出396个DCT化合物和234个哮喘基因。DCT化合物的计算分子对接鉴定了哮喘基因与DCT化合物相互作用的5个蛋白质（ESR 1、KDR、LTA 4 H、PDE 4D和PPARG）和155个与参与哮喘生物学机制的细胞通路相关的对接连接。
Background: Ding Chuan Tang (DCT), a traditional Chinese herbal formula, has been consistently prescribed for the therapeutic management of wheezing and asthma-related indications since the Song Dynasty (960-1279 AD). This study aimed to identify molecular network pharmacology connections to understand the biological asthma-linked mechanisms of action of DCT and potentially identify novel avenues for asthma drug development.Methods: Employing molecular docking (AutoDock Vina) and computational analysis (Cytoscape 3.6.0) strategies for DCT compounds permitted examination of docking connections for proteins that were targets of DCT compounds and asthma genes. These identified protein targets were further analyzed to establish and interpret network connections associated with asthma disease pathways.Results: A total of 396 DCT compounds and 234 asthma genes were identified through database search. Computational molecular docking of DCT compounds identified five proteins (ESR1, KDR, LTA4H, PDE4D and PPARG) mutually targeted by asthma genes and DCT compounds and 155 docking connections associated with cellular pathways involved in the biological mechanisms of asthma.Conclusions: DCT compounds directly target biological pathways connected with the pathogenesis of asthma including inflammatory and metabolic signaling pathways.