Aim: We aimed to investigate the potential inhibitory effects of diterpenes on SARS-CoV-2 main

protease (Mpro). Materials & methods: We performed a virtual screening of diterpenoids against Mpro

using molecular docking, molecular dynamics simulation and absorption, distribution, metabolism and

excretion) analysis. Results: 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 1 A˚ .

Conclusion: The findings of the study suggest that some of the diterpenes could be candidates as potential

inhibitors for Mpro of SARS-CoV-2.