摘要翻译：
从过去几个月开始，病毒新型冠状病毒在世界各地造成了全球紧急情况。由于新冠肺炎，我们正在目睹一种无助的局面，因为没有疫苗或药物对这种疾病有效。在本研究中，我们测试了一些抗COVID-19的联合药物的适用性。我们试图了解一些再用途药物的作用机制：法匹拉韦(F)、羟氯喹(H)和奥司他韦(O)。ADME分析表明F、H、O组合对新型冠状病毒病毒3Cl^pro受体蛋白有较强的抑制作用。通过分子对接计算出较强的结合亲和力、抑制剂与受体间的氢键相互作用数和较低的抑制常数，验证了F+H+O:$3Cl^{pro}$组合具有较好的络合可能性。分子动力学(MD)模拟的各种热力学输出，如势能($E_g$)、温度(T)、密度、压强、SASA能、相互作用能、Gibbs自由能($δG_bind}）等，也有利于F+H+O与CoV-2蛋白酶的络合。我们的In Silico结果推荐了联合药物法匹拉韦、羟氯喹和奥司他韦作为靶向新型冠状病毒感染的潜在铅抑制剂的有力候选。
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英文标题：
《Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and
  Oseltamivir as a Potential Inhibitor against SARS-CoV-2: A Computational
  Study》
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作者：
Pooja and Papia Chowdhury
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最新提交年份：
2020
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分类信息：

一级分类：Physics        物理学
二级分类：Biological Physics        生物物理学
分类描述：Molecular biophysics, cellular biophysics, neurological biophysics, membrane biophysics, single-molecule biophysics, ecological biophysics, quantum phenomena in biological systems (quantum biophysics), theoretical biophysics, molecular dynamics/modeling and simulation, game theory, biomechanics, bioinformatics, microorganisms, virology, evolution, biophysical methods.
分子生物物理、细胞生物物理、神经生物物理、膜生物物理、单分子生物物理、生态生物物理、生物系统中的量子现象（量子生物物理）、理论生物物理、分子动力学/建模与模拟、博弈论、生物力学、生物信息学、微生物、病毒学、进化论、生物物理方法。
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一级分类：Quantitative Biology        数量生物学
二级分类：Other Quantitative Biology        其他定量生物学
分类描述：Work in quantitative biology that does not fit into the other q-bio classifications
不适合其他q-bio分类的定量生物学工作
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英文摘要：
  The virus SARS-CoV-2 has created a situation of global emergency all over the world from the last few months. We are witnessing a helpless situation due to COVID-19 as no vaccine or drug is effective against the disease. In the present study, we have tested the applicability of some combination drugs against COVID-19. We have tried to understand the mechanism of action of some repurposed drugs: Favipiravir (F), Hydroxychloroquine (H) and Oseltamivir (O). The ADME analysis have suggested strong inhibitory possibility of F, H, O combination towards receptor protein of $3CL^{pro}$ of SARS-CoV-2 virus. The strong binding affinity, number of hydrogen bond interaction between inhibitor, receptor and lower inhibition constant computed from molecular docking validated the better complexation possibility of F+H+O: $3CL^{pro}$ combination. Various thermodynamical output from Molecular dynamics (MD) simulations like potential energy ($E_g$), temperature (T), density, pressure, SASA energy, interaction energies, Gibbs free energy ($\Delta G_{bind}$) etc., also favored the complexation between F+H+O and CoV-2 protease. Our In-Silico results have recommended the strong candidature of combination drugs Favipiravir, Hydroxychloroquine and Oseltamivir as a potential lead inhibitor for targeting SARS-CoV-2 infections.
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PDF链接：
https://arxiv.org/pdf/2012.00652