Virtual screening and network pharmacology-based synergistic mechanism identification of multiple components contained in Guanxin V against coronary artery disease.
Virtual screening and network pharmacology-based synergistic mechanism identification of multiple components contained in Guanxin V against coronary artery disease.
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冠心五号成分抗冠心病的虚拟筛选及基于网络药理学的协同机制鉴定
DOI：
10.1186/s12906-020-03133-w
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发表时间：
2020-11-13
影响因子：
3.9
通讯作者：
Gu N
中科院分区：
文献类型：
--
作者：
Liang B;Zhang XX;Gu N
冠心V （GXV）是一种中药，在临床上广泛应用于治疗冠心病（CAD）。然而，关于GXV在CAD中的有效成分和潜在机制的研究仍然很少。方法采用虚拟筛选和网络药理学方法预测GXV在冠心病中的药理作用机制。从各种中药相关数据库中筛选出GXV的活性化合物，并对这些化合物的潜在靶点进行鉴定。然后，通过9个数据库构建CAD靶点后，基于匹配的GXV和CAD潜在靶点构建PPI网络，并通过MCODE对枢纽靶点进行筛选。此外，metscape应用于GO和KEGG功能富集。最后建立了GXV的HPLC指纹图谱。结果共获得了CAD和GXV共有的119个有效成分和121个潜在靶点。功能富集结果表明，GXV的多种氧化石墨烯生物学过程和KEGG通路主要参与了其治疗机制。此外，我们还收集到7个GXV的hub MCODEs作为潜在靶点，这表明GXV介导的CAD保护作用是复杂的。确定了六种特定的化学物质。结论根据虚拟筛选和网络药理学预测，ongxv可通过分子机制用于CAD，涉及多种化合物与靶点之间复杂的相互作用。本研究为CAD的治疗提供了一种新的中药，加深了对GXV抗CAD分子机制的认识。
BackgroundGuanxin V (GXV), a traditional Chinese medicine (TCM), has been widely used to treat coronary artery disease (CAD) in clinical practice in China. However, research on the active components and underlying mechanisms of GXV in CAD is still scarce.MethodsA virtual screening and network pharmacological approach was utilized for predicting the pharmacological mechanisms of GXV in CAD. The active compounds of GXV based on various TCM-related databases were selected and then the potential targets of these compounds were identified. Then, after the CAD targets were built through nine databases, a PPI network was constructed based on the matching GXV and CAD potential targets, and the hub targets were screened by MCODE. Moreover, Metascape was applied to GO and KEGG functional enrichment. Finally, HPLC fingerprints of GXV were established.ResultsA total of 119 active components and 121 potential targets shared between CAD and GXV were obtained. The results of functional enrichment indicated that several GO biological processes and KEGG pathways of GXV mostly participated in the therapeutic mechanisms. Furthermore, 7 hub MCODEs of GXV were collected as potential targets, implying the complex effects of GXV-mediated protection against CAD. Six specific chemicals were identified.ConclusionGXV could be employed for CAD through molecular mechanisms, involving complex interactions between multiple compounds and targets, as predicted by virtual screening and network pharmacology. Our study provides a new TCM for the treatment of CAD and deepens the understanding of the molecular mechanisms of GXV against CAD.
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