In silico assessment of diterpenes as potential inhibitors of SARS-COV-2 main protease: supplementray materials
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posted on 2023-05-22, 16:32 authored by Yousef A Abdelrady, Naeem Mahmood Ashraf, Arslan Hamid, Hayam S Thabet, Asmaa M Sayed, Shimaa H Salem, Emad HM Hassanein, Ahmed M Sayed\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.
