Study on the interaction mechanism of penciclovir drug on 3CLpro of SAR-COV-2 by simulation methods

Since the outbreak of SAR-CoV-2 infections in Wuhan (China), researched communication is on race to investigate specific antiviral drug for Covid-19 treatment. 3CLpro main protease chosen as a protein target because its high value preventing viral replications. In this study, we hereby aim clarify efficiency Penciclovir inhibiting mechanic SAR-CoV-2. Using docking simulation and molecular dynamic (SMD), interaction with was investigated. The results show that strongly interacts target, non-binding plays more important role than hydrogen bonding steady state receptor-ligand conformation.