Department of Bioengineering, Beijing Polytechnic, Daxing District, Beijing 100176, China.
Department of Bioengineering, Beijing Polytechnic, Daxing District, Beijing 100176, China.
Int J Antimicrob Agents. 2020 Aug;56(2):106012. doi: 10.1016/j.ijantimicag.2020.106012. Epub 2020 May 8.
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, chloroquine 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. Chloroquine 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.
在当前新型冠状病毒（SARS-CoV-2）的传播中，抗病毒药物的发现至关重要。本研究使用 AutoDock Vina 通过与新型冠状病毒的结构蛋白和非结构蛋白位点的分子对接来筛选潜在的药物。研究了利巴韦林、瑞德西韦、氯喹和木樨草素等常用抗病毒药物。金银花在传统中药中通常被认为具有抗病毒作用。本研究发现，木樨草素（金银花中的主要类黄酮）与 SARS-CoV-2 主蛋白酶的相同位点具有很高的亲和力，与对照分子相似。氯喹已被临床证明有效，并能与主蛋白酶结合；这可能是该药物的抗病毒机制。该研究仅限于分子对接，而没有通过分子动力学模拟进行验证。与主蛋白酶的相互作用可能在对抗病毒中起着关键作用。木樨草素是一种值得关注的潜在抗病毒分子。
