Several coumarin derivatives and their Pd( ii ) complexes as potential inhibitors of the main protease of SARS-CoV-2, an in silico approach
Dejan Milenković, Dušan Dimić, Edina Avdović, Zoran Marković · RSC Advances · 2020
were further subjected to the molecular dynamics simulations. The binding free energies, computed by MM/PBSA approach were analyzed in detail and the importance of specific interactions outlined. These results showed that the molecules bearing structural similarity to the approved drugs and their complexes have the potential to inhibit the functional activity of SARS-CoV-2 protease and further experimental studies should be undertaken.