论文标题
西班牙蛋白和鳞丁素E：两种天然化合物和叶酸，作为2019-冠状病毒主要蛋白酶（2019-NCOVMPRO）的潜在抑制剂，分子对接和SAR研究
Hispidin and Lepidine E: two Natural Compounds and Folic acid as Potential Inhibitors of 2019-novel coronavirus Main Protease (2019-nCoVMpro), molecular docking and SAR study
论文作者
论文摘要
2019-NCOV是一种新颖的冠状病毒，并于2019年在中国武汉隔离并确定。 2月17日，根据世界卫生组织的说法，全球有71个429个确认案件，其中2162例在过去24小时内记录了新病例。人类和动物冠状病毒没有药物或疫苗。 3Cl水解酶的抑制作用为开发针对COVID-19的治疗方法提供了有希望的治疗原理。 3Clpro（MPRO）以抵消宿主先天免疫反应而闻名。这项工作提出了某些天然化合物对3Cl水解酶的抑制作用，并解释了抑制剂 - 酶复合物中的主要相互作用。分子对接研究使用Autodock Vina进行。通过筛选几个分子，我们确定了抑制冠状病毒主要蛋白酶的三种候选药物。西班牙蛋白，莱皮丁E和叶酸紧密结合在酶中，与活性位点残基形成了强氢键（1.69-1.80＆[aring]）。这项研究为Covid-19提供了可能的治疗策略。
2019-nCoV is a novel coronavirus was isolated and identified in 2019 in Wuhan, China. On 17th February and according to world health organization, a number of 71 429 confirmed cases worldwide, among them 2162 new cases recorded in the last 24 hours. There is no drug or vaccine for human and animal coronavirus. The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for developing treatments against CoViD-19. The 3CLpro (Mpro) known for involving in counteracting the host innate immune response. This work presents the inhibitory effect of some natural compounds against 3CL hydrolase enzyme, and explain the main interactions in inhibitor-enzyme complex. Molecular docking study carried out using Autodock Vina. By screening several molecules, we identified three candidate agents that inhibit the main protease of coronavirus. Hispidin, lepidine E, and folic acid bound tightly in the enzyme, strong hydrogen bonds have been formed (1.69-1.80&[Aring]) with the active site residues. This study provides a possible therapeutic strategy for CoViD-19.
