论文标题
关于重新利用抗炎性药物的计算证据baloxavir酸和Balosavir Marboxil针对COVID-19
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19
论文作者
论文摘要
正在进行的Covid-19（2019年冠状病毒疾病）大流行的主要原因是推荐有效的药物或疫苗以及人类对SARS-COV-2病毒的人类传播性质的不可用。因此，迫切需要通过重新利用批准的药物来搜索适当的治疗方法。在这种沟通中，使用三种严重急性急性呼吸系统综合征2（SARS-COV-2）的三种治疗性靶蛋白，即PAPEAN蛋白酶（Maptra）蛋白酶（mproece ripectry Rike Rike Rike Rike Rike Rike Rike Rike Rike Rike Rike rike Rike Rike Rike Rike rike rike rike rike rike rike rike Rike Rike Rike Rike rike Rike Rike Rike rike rike），对两种流感抗病毒药（BXA）和Balosavir maroxil（BXM）进行了分子对接分析。聚合酶（RDRP）。分析并比较了药物BXA和BXM的分子对接结果。研究药物BXA在MPRO和RDRP的活性位点结合，而认可的药物BXM仅在RDRP的活性位点结合。同样，对码头评分的比较表明，与BXM相比，在RDRP的活性位点，BXA的结合更有效。计算分子对接表明，与BXM相比，药物BXA可能对Covid-19更有效。
The main reasons for the ongoing COVID-19 (coronavirus disease 2019) pandemic are the unavailability of recommended efficacious drugs or vaccines along with the human to human transmission nature of SARS-CoV-2 virus. So, there is urgent need to search appropriate therapeutic approach by repurposing approved drugs. In this communication, molecular docking analyses of two influenza antiviral drugs baloxavir acid (BXA) and baloxavir marboxil (BXM) were performed with the three therapeutic target proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), i.e., main protease (Mpro), papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp). The molecular docking results of both the drugs BXA and BXM were analysed and compared. The investigational drug BXA binds at the active site of Mpro and RdRp, whereas the approved drug BXM binds only at the active site of RdRp. Also, comparison of dock score revealed that BXA is binding more effectively at the active site of RdRp than BXM. The computational molecular docking revealed that the drug BXA may be more effective against COVID-19 as compared to BXM.
