Abstract
In response to the current pandemic caused by the novel SARS-CoV-2, we design new compounds based on Lopinavir structure as an FDA-approved antiviral agent which is currently under more evaluation in clinical trials for COVID-19 patients. This is the first example of the preparation of Lopinavir isosteres from the main core of Lopinavir conducted to various heterocyclic fragments. It is proposed that main protease inhibitors play an important role in the cycle life of coronavirus. Thus, the protease inhibition effect of synthesized compounds was studied by molecular docking method. All of these 10 molecules, showing a good docking score compared. Molecular dynamics (MD) simulations also confirmed the stability of the best-designed compound in Mpro active site.Communicated by Ramaswamy H. Sarma.
Keywords: Covid-19; lopinavir; molecular docking; molecular dynamic simulation; synthesis.
【저자키워드】 COVID-19, Lopinavir, molecular docking, molecular dynamic simulation, synthesis, 【초록키워드】 SARS-CoV-2, coronavirus, clinical trial, pandemic, Antiviral, molecular dynamics, Protease inhibitor, MPro, stability, molecular, COVID-19 patients, Compound, docking score, protease inhibition, caused, example, conducted, 【제목키워드】 coronavirus, Protease inhibitor, derivative,