Kuang Yi, Shen Wenjing, Ma Xiaodong, Wang Ziwei, Xu Rui, Rao Qingqing, Yang Shengxiang
College of Chemical & Materials Engineering, Zhejiang A&F University, Lin'an, 311300, Zhejiang, China.
Future Sci OA. 2023 Jun 14;9(7):FSO873. doi: 10.2144/fsoa-2023-0055. eCollection 2023 Aug.
To determine natural compounds with inhibitory effects toward SARS-CoV-2 Mpro from Chinese herbal medicines.
MATERIALS & METHODS: ∼1200 natural compounds from 19 Chinese herbal medicines were collected. Computational methods including molecular docking, drug-likeness assessment, molecular dynamics simulation and molecular mechanics Poisson-Boltzmann surface area analysis were combined to obtain potent inhibitors against SARS-CoV-2 Mpro.
Top 20 compounds mainly originated from and exhibited low binding free energies which below -9.0 kcal/mol. Compounds Japonicone G and Picrasidine T were obtained with favorable drug-likeness. Moreover, the complex of Japonicone G and Mpro had prominent stability.
Natural compound Japonicone G is highly promising as a potent inhibitor against SARS-CoV-2 for further study.
从中药中确定对新型冠状病毒3C样蛋白酶（SARS-CoV-2 Mpro）具有抑制作用的天然化合物。
收集了19种中药中的约1200种天然化合物。结合分子对接、类药性评估、分子动力学模拟和分子力学泊松-玻尔兹曼表面积分析等计算方法，以获得针对新型冠状病毒3C样蛋白酶（SARS-CoV-2 Mpro）的有效抑制剂。
排名前20的化合物主要来源于[此处原文缺失相关信息]，其结合自由能较低，低于-9.0千卡/摩尔。获得了具有良好类药性的化合物日本防风素G和苦树素T。此外，日本防风素G与新型冠状病毒3C样蛋白酶（Mpro）的复合物具有显著的稳定性。
天然化合物日本防风素G作为一种针对新型冠状病毒（SARS-CoV-2）的有效抑制剂具有很高的进一步研究前景。
