Molecular dynamic simulation with protein and detection of repurposable drugs for COVID-19

ABSTRACT

In December 2019, the outbreak of acute respiratory illness caused by a novel coronavirus (2019-nCoV) keeps spreading at a rapid pace around the world. Lack of an effective vaccine, repurposing inhibitors, or de novo drug design might provide a long-term plan to combat this and potential infections due to specific virus conditions. The emergence of highly contagious COVID-19 and its high mortality rate among human populations has recently been declared a deadly pandemic that has provoked economic chaos and severe health problems. SARS-CoV-2 is an essential virus within its proteome, with several druggable components. The disease is a worldwide health issue that is instigated by severe acute coronavirus-2 syndrome (SARS-CoV-2) in the respiratory system. It is therefore of interest to research the binding features of 1615 drugs with FDA approval on the newly discovered main protease structure of 2019 novel coronavirus having strong sequence homology to that of SARS-CoV. © 2022 Elsevier Inc. All rights reserved.