Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, No. 10 Poyanghu Road, Tianjin 301617, China.
School of Chemical Engineering and Technology, Tianjin University, No. 135 Yaguan Road, Tianjin 300350, China.
Genet Res (Camb). 2021 Aug 7;2021:9952620. doi: 10.1155/2021/9952620. eCollection 2021.
Herbal medicine is one of crucial symbols of Chinese national medicine. Investigation on molecular responses of different herbal strategies against viral myocarditis is immeasurably conducive to targeting drug development in the current international absence of miracle treatment.
Literature retrieval platforms were applied in the collection of existing empirical evidences for viral myocarditis-related single-herbal strategies. SwissTargetPrediction, Metascape, and Discovery Studio coordinating with multidatabases investigated underlying target genes, interactive proteins, and docking molecules in turn.
Six single-herbal medicines consisting of Huangqi (), Yuganzi (), Kushen (), Jianghuang (), Chaihu (), and Jixueteng () meet the requirement. There were 11 overlapped and 73 unique natural components detected in these herbs. SLC6A2, SLC6A4, NOS2, PPARA, PPARG, ACHE, CYP2C19, CYP51A1, and CHRM2 were equally targeted by six herbs and identified as viral myocarditis-associated symbols. MCODE algorithm exposed the hub role of SRC and EGFR in strategies without Jianghuang. Subsequently, we learned intermolecular interactions of herbal components and their targeting heart-tissue-specific CHRM2, FABP3, TNNC1, TNNI3, TNNT2, and SCN5A and cardiac-myocytes-specific IL6, MMP1, and PLAT coupled with viral myocarditis. Ten interactive characteristics such as -alkyl and van der Waals were modeled in which ARG111, LYS253, ILE114, and VAL11 on cardiac troponin (TNNC1-TNNI3-TNNT2) and ARG208, ASN106, and ALA258 on MMP1 fulfilled potential communicating anchor with ellagic acid, 5, 9-dihydroxymatrine, and leachianone g via hydrogen bond and hydrophobic interaction, respectively.
The comprehensive outcomes uncover differences and linkages between six herbs against viral myocarditis through component and target analysis, fostering development of drugs.
草药是中医药的重要标志之一。研究不同草药策略对病毒性心肌炎的分子反应对于当前国际上缺乏特效治疗方法的靶向药物开发具有重要意义。
应用文献检索平台收集病毒性心肌炎相关单味草药策略的现有实证证据。瑞士靶向预测、Metascape 和 Discovery Studio 与多数据库合作，依次研究潜在的靶基因、相互作用蛋白和对接分子。
六种单味草药（黄芪、预知子、苦参、姜黄、柴胡和鸡血藤）符合要求。这些草药中检测到 11 个重叠和 73 个独特的天然成分。SLC6A2、SLC6A4、NOS2、PPARA、PPARG、ACHE、CYP2C19、CYP51A1 和 CHRM2 被六种草药共同靶向，并被鉴定为病毒性心肌炎相关符号。MCODE 算法暴露了没有姜黄的策略中 SRC 和 EGFR 的枢纽作用。随后，我们了解了草药成分与其靶向心脏组织特异性 CHRM2、FABP3、TNNC1、TNNI3、TNNT2 和 SCN5A 以及心脏肌细胞特异性 IL6、MMP1 和 PLAT 之间的分子间相互作用，以及与病毒性心肌炎相关的相互作用。在模型中模拟了十个相互作用特征，如 -烷基和范德华力，其中心脏肌钙蛋白（TNNC1-TNNI3-TNNT2）上的 ARG111、LYS253、ILE114 和 VAL11 和 MMP1 上的 ARG208、ASN106 和 ALA258 与鞣花酸、5,9-二羟基苦参碱和漆酮 g 分别通过氢键和疏水相互作用满足潜在的通信锚。
通过成分和靶点分析，全面的结果揭示了六种草药治疗病毒性心肌炎的差异和联系，为药物开发提供了依据。
