论文标题
重新利用Favipiravir，羟氯喹和Oseltamivir的组合药物作为针对SARS-COV-2的潜在抑制剂：一项计算研究
Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor against SARS-CoV-2: A Computational Study
论文作者
论文摘要
从过去的几个月开始，该病毒SARS-COV-2创造了全球全球紧急情况的局势。由于没有疫苗或药物有效抵抗该疾病，因此我们目睹了由于Covid-19的无助局势。在本研究中，我们测试了某些组合药物对COVID-19的适用性。我们试图理解某些重新利用药物的作用机理：favipiravir（f），羟基氯喹（H）和Oseltamivir（O）。 ADME分析表明，SARS-COV-2病毒的F，H，O组合对受体蛋白的强烈抑制可能性。从分子对接计算出的抑制剂，受体和较低抑制剂之间的氢键相互作用的强结合亲和力，验证了f+h+o的更好络合可能性：$ 3Cl^{pro} $组合。分子动力学（MD）模拟等各种热力学输出，例如势能（$ e_g $），温度（T），密度，压力，SASA能量，相互作用能，Gibbs自由能（$ΔG_{BIND} $）等，也有利于F+H+O和COV-2蛋白酶之间的络合。我们的核中结果建议将联合药物的强烈候选物，羟基氯喹和oseltamivir作为靶向SARS-COV-2感染的潜在铅抑制剂。
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 ($ΔG_{bind}$) 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.
