College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China.
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Molecules. 2019 Aug 15;24(16):2959. doi: 10.3390/molecules24162959.
Licorice is a popular sweetener and a thirst quencher in many food products particularly in Europe and the Middle East and also one of the oldest and most frequently used herbs in traditional Chinese medicine. As a wide application of food additive, it is necessary to clarify bioactive chemical ingredients and the mechanism of action of licorice. In this study, a network pharmacology approach that integrated drug-likeness evaluation, structural similarity analysis, target identification, network analysis, and KEGG pathway analysis was established to elucidate the potential molecular mechanism of licorice. First, we collected and evaluated structural information of 282 compounds in licorice and found 181 compounds that met oral drug rules. Then, structural similarity analysis with known ligands of targets in the ChEMBL database (similarity threshold = 0.8) was applied to the initial target identification, which found 63 compounds in licorice had 86 multi-targets. Further, molecular docking was performed to study their binding modes and interactions, which screened out 49 targets. Finally, 17 enriched KEGG pathways ( < 0.01) of licorice were obtained, exhibiting a variety of biological activities. Overall, this study provided a feasible and accurate approach to explore the safe and effective application of licorice as a food additive and herb medicine.
甘草是一种在许多食品中常用的甜味剂和止渴剂，特别是在欧洲和中东，也是传统中药中最古老和最常用的草药之一。作为一种广泛应用的食品添加剂，有必要阐明甘草的生物活性化学成分和作用机制。在这项研究中，建立了一种整合药物相似性评价、结构相似性分析、靶点识别、网络分析和 KEGG 通路分析的网络药理学方法，以阐明甘草的潜在分子机制。首先，我们收集并评估了甘草中 282 种化合物的结构信息，发现有 181 种化合物符合口服药物规则。然后，通过与 ChEMBL 数据库中靶点已知配体的结构相似性分析（相似性阈值=0.8）进行初始靶点识别，发现甘草中 63 种化合物有 86 个多靶点。进一步进行分子对接研究其结合模式和相互作用，筛选出 49 个靶点。最后，获得了甘草的 17 个富集的 KEGG 通路（<0.01），表现出多种生物学活性。总之，该研究为探索甘草作为食品添加剂和草药的安全有效应用提供了一种可行且准确的方法。
