Computational screening of antagonists against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking
Computational screening of antagonists against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking
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DOI：
10.1016/j.ijantimicag.2020.106012
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发表时间：
2020-08-01
影响因子：
10.8
通讯作者：
Li, Peng
中科院分区：
文献类型：
--
作者：
Yu, Ran;Chen, Liang;Li, Peng
在当前新型冠状病毒（SARS-CoV-2）蔓延的情况下，抗病毒药物的发现具有重要意义。AutoDock维纳通过与新型冠状病毒的结构蛋白和非结构蛋白位点进行分子对接，筛选潜在药物。对常用抗病毒药物利巴韦林、瑞德西韦、氯喹和木犀草素进行了研究。在传统中医中，蜂蜜通常被认为具有抗病毒作用。在这项研究中，木犀草素（金银花中的主要黄酮类化合物）被发现以高亲和力结合到SARS-CoV-2的主要蛋白酶的相同位点作为对照分子。氯喹已被临床证明有效，并能与主要蛋白酶结合，这可能是该药的抗病毒机制。该研究仅限于分子对接，没有通过分子动力学模拟进行验证。与主要蛋白酶的相互作用可能在对抗病毒方面发挥关键作用。木犀草素是一种值得关注的潜在抗病毒分子。(C)2020 Elsevier B. V.和国际化疗学会。All rights reserved.
In the current spread of novel coronavirus (SARS-CoV-2), antiviral drug discovery is of great importance. AutoDock Vina was used to screen potential drugs by molecular docking with the structural protein and non-structural protein sites of new coronavirus. Ribavirin, a common antiviral drug, remdesivir, chloro-quine and luteolin were studied. Honeysuckle is generally believed to have antiviral effects in traditional Chinese medicine. In this study, luteolin (the main flavonoid in honeysuckle) was found to bind with a high affinity to the same sites of the main protease of SARS-CoV-2 as the control molecule. Chloro-quine has been proved clinically effective and can bind to the main protease; this may be the antiviral mechanism of this drug. The study was restricted to molecular docking without validation by molecular dynamics simulations. Interactions with the main protease may play a key role in fighting against viruses. Luteolin is a potential antiviral molecule worthy of attention. (C) 2020 Elsevier B.V. and International Society of Chemotherapy. All rights reserved.