Computer Simulations as an Important Tool to Develop New Drugs against SARS-CoV-2
Computer Simulations as an Important Tool to Develop New Drugs against SARS-CoV-2
M. Jukič,U. Bren
TLDR
Using advanced ensamble molecular docking simulations, followed be extensive molecular dynamics simulations coupled with empirical free-energy calculations, hit compounds are identified against 3CLPRO, PLPRO, and RDRP SARS-CoV-2 protein targets and experimentally confirmed their inhibition with IC50 values in the low μM range.
Abstract
Coronaviruses are our everyday companions and are named after crown spikes located on their surface. Sometimes coronaviruses, which usually infect animals, can skip to human hosts. The novel virus (SARS-CoV-2) was reported in December of 2019 to be originating from Wuhan, Hubei China. In the early 2020, the virus spread, causing a global pandemic of COVID-Using advanced ensamble molecular docking simulations, followed be extensive molecular dynamics simulations coupled with empirical free-energy calculations we have identified hit compounds against 3CLPRO, PLPRO, and RDRP SARS-CoV-2 protein targets. We have also experimentally confirmed their inhibition with IC50 values in the low μM range. Further experimental verification is essential to validate our computational predictions.