School of Food Science and Biological Engineering, Zhejiang Gongshang University, Hangzhou, Zhejiang 310035, China.
Guangxi Medical Research Center, Guangxi Medical University, Nanning, Guangxi 530021, China.
Int J Mol Sci. 2019 Aug 8;20(16):3875. doi: 10.3390/ijms20163875.
The discovery of medicinal plants is crucial for drug development. leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted from leaves was developed by GC-MS/MS and UPLC-MS/MS combined with molecular docking technology. Predicted compounds with high activity were proposed. Firstly, 35 volatile compounds and 34 aqueous extracted compounds were extracted from leaves, and identified by GC-MS/MS and UPLC-MS/MS. The herbicidal receptor (1BX9) was then docked with the identified compounds by docking software, evaluated by docking models and seven scoring functions. The results showed that gallic acid had a strong inhibitory activity of 1BX9, which was speculated to be the main reason for the inhibitory effect of leaves. Finally, allelopathic tests of gallic acid, citric acid, and isopulegol were carried out on grass seeds to verify its inhibitory activity against herbicide receptor 1BX9. The results show that the method can screen compounds with specific activity from a complex system of medicinal plants, which is very important for the screening of new active ingredients, confirmation of new medicinal ingredients, and the in-depth development of animal and plant medicines.
药用植物的发现对于药物开发至关重要。由于具有除草和杀虫活性，叶子在世界许多地区被用作传统药物。虽然天然产物难以分离和活性测定，但需要一种新的方法来预测其中的活性成分。本研究采用 GC-MS/MS 和 UPLC-MS/MS 联合分子对接技术，开发了一种从叶子中筛选活性化合物的新方法。提出了具有高活性的预测化合物。首先，从叶子中提取了 35 种挥发性化合物和 34 种水提化合物，并通过 GC-MS/MS 和 UPLC-MS/MS 进行了鉴定。然后，通过对接软件将除草受体（1BX9）与鉴定出的化合物对接，通过对接模型和七种评分函数进行评估。结果表明，没食子酸对 1BX9 具有很强的抑制活性，这被推测是叶子抑制作用的主要原因。最后，对没食子酸、柠檬酸和异胡薄荷醇进行了草种的化感试验，以验证其对除草剂受体 1BX9 的抑制活性。结果表明，该方法可以从复杂的药用植物体系中筛选具有特定活性的化合物，这对于筛选新的活性成分、确认新的药用成分以及深入开发动植物药物非常重要。
