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COVID-19 中潜在刺突糖蛋白/ACE2 双靶点拮抗剂的计算机分子对接筛选。

Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking.

机构信息

Department of Bioengineering, Beijing Polytechnic, Daxing District, Beijing, 100176, China.

SDIC Xinkai Water Environment Investment Co., Ltd., Tongzhou District, Beijing, 101101, China.

出版信息

J Virol Methods. 2022 Mar;301:114424. doi: 10.1016/j.jviromet.2021.114424. Epub 2021 Dec 10.

DOI:10.1016/j.jviromet.2021.114424
PMID:34896453
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8660130/
Abstract

The novel coronavirus disease has spread rapidly and caused sustained pressure on economic and medical resources to many countries. Vaccines and effective drugs are needed to fight against the epidemic. Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. Therefore, the active components of TCM are potential structural basis for the discovery of antiviral drugs. Through screening by molecular docking, Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity, which could block the invasion and recognition of SARS-CoV-2 at the same time, should be investigated as antiviral candidates.

摘要

新型冠状病毒病迅速传播，给许多国家的经济和医疗资源带来持续压力。需要疫苗和有效的药物来对抗这一流行病。中医药在治疗 COVID-19 方面发挥着重要而有效的作用。因此，中药的活性成分是发现抗病毒药物的潜在结构基础。通过分子对接筛选，发现齐墩果酸、木犀草素、大黄素和大黄酸对刺突蛋白和 ACE2 具有更好的抑制活性，同时可以阻断 SARS-CoV-2 的入侵和识别，应作为抗病毒候选药物进行研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/5e0fc41c7725/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/5b3ca0f47c0e/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/bc1402caa59b/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/5e0fc41c7725/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/5b3ca0f47c0e/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/bc1402caa59b/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b216/8660130/5e0fc41c7725/gr3_lrg.jpg

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2
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Cell. 2021 Mar 4;184(5):1171-1187.e20. doi: 10.1016/j.cell.2021.01.037. Epub 2021 Jan 28.
3
Development of a SARS-CoV-2-derived receptor-binding domain-based ACE2 biosensor.
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Molecules. 2023 Jan 29;28(3):1294. doi: 10.3390/molecules28031294.
4
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Sens Actuators B Chem. 2021 May 1;334:129663. doi: 10.1016/j.snb.2021.129663. Epub 2021 Feb 16.
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5
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Microb Pathog. 2021 Jan;150:104621. doi: 10.1016/j.micpath.2020.104621. Epub 2020 Dec 2.