Study on Pharmacological Activities and Mechanisms of the Essential Oil of the Flowers of Hemerocallis citrina Baroni (EOFHCB) in the Treatment of Anxiety Disorders by GC-MS, Network Pharmacology, and Molecular Docking.

IF 1.6 4区医学 Q4 BIOCHEMICAL RESEARCH METHODS

Combinatorial chemistry & high throughput screening Pub Date : 2024-07-05 DOI:10.2174/0113862073309835240611075049

Tao Lu, Ziyi Liu, Huaxiang Zhao, Xuan Zhou, Qiong Wang, Xiaoning Jiao, Zhen Lu

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引用次数: 0

Abstract

Background: Hemerocallis citrina Baroni (Huanghuacai), a plant of the genus Hemerocallis in the family Asphodelaceae, is widely planted in China. Based on our survey results, the chemical compounds in the essential oil of the flowers of Hemerocallis citrina Baroni (EOFHCB) and relevant pharmacological activities have never been studied systematically.

Objective: To preliminarily decipher the pharmacological activities and mechanisms of EOFHCB in the treatment of anxiety disorders by GC-MS, Network Pharmacology, and Molecular docking.

Methods: EOFHCB compositions were identified using GC-MS, and their targets were predicted using Swiss Target Prediction databases. The targets of anxiety disorders were obtained by GeneCards, DisGeNET, and OMIM databases. The STRING database was used to construct the protein-protein interaction networks, and the DAVID database was used to carry out GO enrichment and KEGG pathway enrichment analysis. The EOFHCB-components-targetspathways- anxiety disorders network was constructed by Cytoscape software (Version 3.10.0). Finally, the result was verified by molecular docking.

Results: 28 chemical components were identified by GC-MS, including 3-furanmethanol (28.43%), 2-methyl-1-butanol (27.13%), nerolidol (10.62%), and so on, which correspond to 241 potential targets. Several 2440 biological processes, 187 cellular compositions, and 311 molecular functions were enriched by GO enrichment analysis and 174 pathways by KEGG enrichment analysis. The key targets are PTGS 2, SRC, DRD 2, ESR 1, MAOB, and SLC6A4. The most important pathway is the neuroactive ligand-receptor interaction.

Conclusion: EOFHCB exerts its therapeutic effects on anxiety disorders through multicomponents, multi-targets, and multi-pathways, which provided new ideas and methods for the in-depth research of aromatic Chinese medicine in the treatment of anxiety disorders.

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通过 GC-MS、网络药理学和分子对接研究 Hemerocallis citrina Baroni 花精油（EOFHCB）治疗焦虑症的药理活性和机制。

背景介绍黄花菜（Hemerocallis citrina Baroni）为天南星科黄花菜属植物，在中国广泛种植。根据我们的调查结果，黄花檵木花精油（EOFHCB）中的化学成分及相关药理活性从未被系统研究过：通过气相色谱-质谱（GC-MS）、网络药理学（Network Pharmacology）和分子对接（Molecular docking）等方法，初步揭示EOFHCB治疗焦虑症的药理活性和机制：方法：利用 GC-MS 鉴定 EOFHCB 成分，并利用瑞士靶点预测数据库预测其靶点。焦虑症的靶点通过 GeneCards、DisGeNET 和 OMIM 数据库获得。STRING数据库用于构建蛋白质-蛋白质相互作用网络，DAVID数据库用于进行GO富集和KEGG通路富集分析。EOFHCB-components-targetspathways- anxiety disorders网络由Cytoscape软件（3.10.0版）构建。结果：GC-MS鉴定出28种化学成分，包括3-呋喃甲醇（28.43%）、2-甲基-1-丁醇（27.13%）、橙花叔醇（10.62%）等，对应241个潜在靶点。通过GO富集分析富集了2440个生物过程、187个细胞组成和311个分子功能，通过KEGG富集分析富集了174个通路。关键靶点包括 PTGS 2、SRC、DRD 2、ESR 1、MAOB 和 SLC6A4。最重要的途径是神经活性配体与受体的相互作用：EOFHCB通过多成分、多靶点、多途径对焦虑症发挥治疗作用，为芳香中药治疗焦虑症的深入研究提供了新思路和新方法。

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来源期刊

Combinatorial chemistry & high throughput screening 化学-生化研究方法

CiteScore

3.10

自引率

5.60%

发文量

327

审稿时长

7.5 months

期刊介绍： Combinatorial Chemistry & High Throughput Screening (CCHTS) publishes full length original research articles and reviews/mini-reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research. Original research articles and reviews in the following areas are of special interest to the readers of this journal: Target identification and validation Assay design, development, miniaturization and comparison High throughput/high content/in silico screening and associated technologies Label-free detection technologies and applications Stem cell technologies Biomarkers ADMET/PK/PD methodologies and screening Probe discovery and development, hit to lead optimization Combinatorial chemistry (e.g. small molecules, peptide, nucleic acid or phage display libraries) Chemical library design and chemical diversity Chemo/bio-informatics, data mining Compound management Pharmacognosy Natural Products Research (Chemistry, Biology and Pharmacology of Natural Products) Natural Product Analytical Studies Bipharmaceutical studies of Natural products Drug repurposing Data management and statistical analysis Laboratory automation, robotics, microfluidics, signal detection technologies Current & Future Institutional Research Profile Technology transfer, legal and licensing issues Patents.