In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines.

IF 2.4 Q3 MEDICINE, RESEARCH & EXPERIMENTAL Future Science OA Pub Date : 2023-08-01 DOI:10.2144/fsoa-2023-0055
Yi Kuang, Wenjing Shen, Xiaodong Ma, Ziwei Wang, Rui Xu, Qingqing Rao, Shengxiang Yang
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引用次数: 1

Abstract

Aims: 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.

Results: Top 20 compounds mainly originated from Ranunculus ternatus and Picrasma quassioides 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.

Conclusion: Natural compound Japonicone G is highly promising as a potent inhibitor against SARS-CoV-2 for further study.

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中草药抗SARS-CoV-2主要蛋白酶天然化合物的计算机识别。
目的:从中草药中寻找具有抑制SARS-CoV-2 Mpro作用的天然化合物。材料与方法:从19种中草药中提取~ 1200种天然化合物。结合分子对接、药物相似性评估、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,获得有效的SARS-CoV-2 Mpro抑制剂。结果:前20位化合物的结合自由能较低,均低于-9.0 kcal/mol。得到了具有较好药物相似性的化合物日本菊酮G和苦拉西定T。同时,黄芪G与Mpro配合物具有较好的稳定性。结论:天然化合物日本花酮G具有较好的抗SARS-CoV-2抑制剂作用,值得进一步研究。
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来源期刊
Future Science OA
Future Science OA MEDICINE, RESEARCH & EXPERIMENTAL-
CiteScore
5.00
自引率
4.00%
发文量
48
审稿时长
13 weeks
期刊介绍: Future Science OA is an online, open access, peer-reviewed title from the Future Science Group. The journal covers research and discussion related to advances in biotechnology, medicine and health. The journal embraces the importance of publishing all good-quality research with the potential to further the progress of research in these fields. All original research articles will be considered that are within the journal''s scope, and have been conducted with scientific rigour and research integrity. The journal also features review articles, editorials and perspectives, providing readers with a leading source of commentary and analysis. Submissions of the following article types will be considered: -Research articles -Preliminary communications -Short communications -Methodologies -Trial design articles -Trial results (including early-phase and negative studies) -Reviews -Perspectives -Commentaries
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