DFT studies of electronic properties, molecular descriptors and partition coefficients of tautomers of favipiravir: a potential drug for the treatment of COVID-19

Abstract

Computational quantum research was conducted for structural analysis of Favipiravir and its behaviour against COVID-19. Favipiravir customers were studied first of all and found to be regarded as ligands by four tautomeric structures. All calculations are performed in calculations of density functional theory (DFT). Conducted molecular docking simulations were allocated to similar protease and polymerase macromolecules in COVID-19. The utility of the descriptor values for global reactivity to predict the reactivity of the favipiravir tautomers has been determined by HOMO and LUMO energies. Compared to others, the FA tautomer exhibits a lower value, and one can assume that it is more likely that FA will participate in electrophile reactions than other tautomers at any stage. The operation of amide-form favipiravir has a higher binding affinity with 6LU7 in the overall docking procedure compared to the other tautomer forms. The results showed that the four ligands would interact differently with each target. FK is the most stable, and FE is the most active macromolecular ligand. It has been found that ligands are not so strongly linked to the low values of connecting energies. The action of ligands is more favourable to protease than to polymeras a target. Qualitative ligand...target interaction representations have suggested various interaction environments with complex formations. Further research is also required to investigate Favipiravir's dominant activities against COVID-19.