Abstract
We aimed to investigate the potential inhibitory effects of diterpenes on SARS-CoV-2 main protease (Mpro). We performed a virtual screening of diterpenoids against Mpro using molecular docking, molecular dynamics simulationand absorption, distribution, metabolismand excretion)analysis. Some tested compounds followed Lipinski's rule and showed drug-like properties. Some diterpenoids possessed remarkable binding affinities with SARS-CoV-2 Mpro and drug-like pharmacokinetic properties. Three derivatives exhibited structural deviations lower than 1Å. The findings of the study suggest that some of the diterpenes could be candidates as potential inhibitors for Mpro of SARS-CoV-2.
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