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 Å. Conclusion: The findings of the study suggest that some of the diterpenes could be candidates as potential inhibitors for Mpro of SARS-CoV-2.
Research Abstract
Research Date
Research Department
Research Journal
Future Virology
Research Member
Research Publisher
Future Medicine Ltd
Research Vol
18
Research Website
https://www.futuremedicine.com/doi/full/10.2217/fvl-2022-0163
Research Year
2023
Research Pages
295-308