Department of Pharmaceutics, College of Pharmacy, Shaanxi University of Chinese Medicine, Xianyang 712046, Shaanxi, P.R. China
Department of Pharmaceutics, College of Pharmacy, The Key Laboratory of Basic and New Drug Research of Traditional Chinese Medicine, Shaanxi University of Chinese Medicine, Xianyang, Shaanxi, P.R. China
Comb Chem High Throughput Screen. 2020;23(5):419-432. doi: 10.2174/1386207323666200401095008.
The common disease of insomnia has complex and diverse clinical manifestations. Lavender represents an effective treatment of insomnia, but the molecular mechanism underlying the effectiveness of this treatment is not clear. The purpose of this study is to investigate the active components, target proteins and molecular pathways of lavender in the treatment of insomnia, thus explaining its possible mechanism.
Firstly, 54 active components of lavender were identified by gas chromatography-mass spectrometry (GC-MS). The target protein of lavender was predicted by the Traditional Chinese Medicine System Pharmacological Database and Analysis Platform and the SwissTargetPredicating tool, and the target protein of insomnia was predicted by the DisGeNET and DrugBank databases. Then, the "component-target-disease" network diagram was constructed using the Cytoscape 3.7.1 software. KEGG and GO enrichments were analyzed using the R statistical language. Finally, the key target proteins were verified by collecting and verifying the target protein GEO data using the Discovery Studio 3.5 molecular docking verification software.
906 target proteins of lavender were predicted by the Traditional Chinese Medicine System Pharmacological Database and Analysis Platform and the SwissTargetPredicating tool, and 182 insomnia target proteins were predicted by the DisGeNET and DrugBank databases. The results of GO enrichment analysis showed that it included the reaction process of ammonium ion, the regulation of the membrane potential and the secretion of catecholamine, while the results of KEGG enrichment included the calcium signaling pathway, serotonin synapse, morphine addiction and many more. Finally, using the Discovery Studio3.5 molecular docking verification software, it was verified that the key target proteins are ADRB1 and HLA-DRB1.
The components in the lavender essential oil include the Ethyl 2-(5-methyl-5-vinyltetrahydrofuran- 2-yl)propan-2-ylcarbonate (0.774); 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl- 9-methylene-, (1R,4R,6R,10S)-(0.147); P-Cymen-7-ol (0.063); .alpha-Humulenem (0.317); Acetic acid, hexyl ester (1.374); etc. The role lavender plays in the treatment of insomnia might be accomplished through the regulation of the key targets ADRB1 and HLA-DRB1.
失眠是一种常见疾病，临床表现复杂多样。薰衣草是一种有效的失眠治疗方法，但这种治疗方法的有效性的分子机制尚不清楚。本研究旨在探讨薰衣草治疗失眠的活性成分、靶蛋白和分子途径，从而解释其可能的机制。
首先，采用气相色谱-质谱联用（GC-MS）法鉴定薰衣草中的 54 种活性成分。利用中药系统药理学数据库和分析平台以及 SwissTargetPredicating 工具预测薰衣草的靶蛋白，利用 DisGeNET 和 DrugBank 数据库预测失眠的靶蛋白。然后，利用 Cytoscape 3.7.1 软件构建“成分-靶标-疾病”网络图。利用 R 统计语言对 KEGG 和 GO 进行富集分析。最后，通过收集和验证 Discovery Studio 3.5 分子对接验证软件中的 GEO 靶蛋白数据，验证关键靶蛋白。
利用中药系统药理学数据库和分析平台以及 SwissTargetPredicating 工具预测薰衣草有 906 个靶蛋白，利用 DisGeNET 和 DrugBank 数据库预测失眠有 182 个靶蛋白。GO 富集分析结果表明，涉及铵离子反应过程、膜电位调节和儿茶酚胺分泌等；KEGG 富集分析结果表明，涉及钙信号通路、血清素突触、吗啡成瘾等。最后，利用 Discovery Studio3.5 分子对接验证软件，验证了关键靶蛋白是 ADRB1 和 HLA-DRB1。
薰衣草精油的成分包括：Ethyl 2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propan-2-ylcarbonate（0.774）；5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-(0.147)；P-Cymen-7-ol（0.063）；.alpha-Humulenem（0.317）；Hexyl acetate（1.374）等。薰衣草在治疗失眠中的作用可能是通过调节关键靶标 ADRB1 和 HLA-DRB1 来实现的。
