针对COVID-19重新利用抗流感药物baloxavir acid和baloxavir marboxil的计算证据
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19
摘要：
COVID-19（2019冠状病毒病）大流行持续的主要原因是缺乏推荐的有效药物或疫苗，以及SARS-CoV-2病毒的人际传播性质。因此，迫切需要通过对已批准药物的再利用来寻找合适的治疗方法。本通讯中，对两种流感抗病毒药物baloxavir acid（BXA）和baloxavir marboxil（BXM）与严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）的三种治疗靶蛋白进行了分子对接分析，主要蛋白酶（Mpro）、木瓜蛋白酶样蛋白酶（PLpro）和RNA依赖性RNA聚合酶（RdRp）。对BXA和BXM的分子对接结果进行了分析比较。研究药物BXA结合于Mpro和RdRp的活性位点，而获批药物BXM仅结合于RdRp的活性位点。此外，dock评分的比较显示BXA在RdRp的活性位点处比BXM更有效地结合。计算分子对接显示，与BXM相比，药物BXA可能对COVID-19更有效。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
