Computational Studies of Budesonide vs. Vilanterol: Asthma Drugs Against SARS-CoV-2 Mpro

Abstract

Abstract: The global spread of SARS-CoV-2 and the mortality it has caused have prompted the research organization to develop novel medications to combat COVID-19 infection. The main protease (Mpro) of SARS-CoV-2 is crucial to the virus's replication and propagation in host cells. Therefore it is a promising therapeutic target. There are officially no certified specific drugs or available interventions for COVID-19 infection. Repurposing standard pharmaceutical drugs for COVID-19 interventions is a promising way of identifying potent therapeutic candidates quickly. In this work, Vilanterol over Budesonide was studied using Molecular docking, ADMET, and MMGBSA analysis using Schrodinger Software to find more potent drugs that can diminish the risk of rigorous SARS-CoV-2 infection and shorten the time to recovery. We have identified that Vilanterol showed a more promising inhibitor of COVID-19 Mpro than Budesonide (studied by the University of Oxford). Vilanterol has indicated docking score (-8.727), Human oral absorption (88.786%), and also the free binding energy (-60.457) than Budesonide presented docking score (-6.077), Human oral absorption (83.863), and the free binding energy (-36.078). In conclusion, our computational strategy identified promising and efficacious SARS-CoV-2 inhibitors, Vilanterol over Budesonide, that could be investigated further in clinical trials.