In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking

The new coronavirus is trying best to kill the humanity with its highly infectious nature and its first infection was reported in 2019; later this infection was named as COVID-19. Health-care systems are still the using repurposing drugs to cure the patients from this infection. Remdesivir is found to have good potential to cure the patients from this infection and is being extensively used during the 1st and 2nd wave of COVID-19. Therefore, in the present work, authors have studied the interaction of remdesivir with different ionic liquids with change in cations using density functional theory calculation in gaseous and water. Based on the DFT calculations, it was found that remdesivir interacts effectively with different ionic liquids based on the energy; further, the change in free energy for Remdesivir-[Bet-ester][Lev] (1) was found to be -3223.5758 and -3223.6533 hartree per particle in gaseous and water respectively and most stable; further, 2 and 3 have the comparable free energies. Further, the potential of remdesivir with and without ionic liquids against the main protease of SARS-CoV-2 was investigated using molecular docking. Results revealed that Remdesivir-[Chol][Lev] (2) and Remdesivir-[Chol-ether][Lev] (3) have shown promising results with binding energy of -129.64 kcal/mol and -125.44 kcal/mol respectively while Remdesivir [Bet-ester][Lev] (1) have a binding energy of -123.86 kcal/mol. It is important to mention that changing the cations in ionic liquid play an important role in the docking. It is also observed that the ionic liquid having sodium as cation, then the binding energy against Mpro of CoV is poor and even less than the remdesivir alone.