Effective Drug Candidates against Global Pandemic of Novel Corona Virus (nCoV-2019): A Probability Check through Computational Approach for Public Health Emergency.

Abstract

The infection of a severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) started form Wuhan, Chinais a devastating and the incidence rate has increased worldwide. Due to the lack of effective treatment against SARS-CoV-2, various strategies are being tested in China and throughout the world, including drug repurposing. To identify the potent clinical antiretroviral drug candidate against pandemic nCov-19 through computational tools. In this study, we used molecular modelling tool (molecular modelling and molecular dynamics) to identify commercially available drugs that could act on protease proteins of SARS-CoV-2. The result showed that Saquinavir, an antiretroviral medication can be used as a first line agent to treat SARS-CoV-2 infection. Saquinavir showed promising binding to the protease active site compared to other possible antiviral agents such as Nelfinavir and Lopinavir. Structural flexibility is one of the important physical properties that affect protein conformation and function and taking this account we performed molecular dynamics studies. Molecular dynamics studies and free energy calculations suggest that Saquinavir binds better to the COVID-19 protease compared to other known antiretrovirals. Our studies clearly propose repurposing of known protease inhibitors for the treatment of COVID-19 infection. Previously ritonavir and lopinavir were proved an important analogues for SARS and MERS in supressing these viruses. In this study it was found that saquinavir has exhibited good G-score and E-model score compared to other analogues. So saquinavir would be prescribe to cure for nCov-2019 either single drug or maybe in combination with ritonavir.