Comparative Study of Molecular Docking, Structural, Electronic, and Fukui Function Studies on Favipiravir and its Newly Designed Derivatives (Potential Inhibitors) for COVID‐19 Protease

Abstract

AbstractFavipiravir is an antiviral medication currently being trialed as a COVID‐19 treatment. These results motivate us to develop new species (possibly drugs) from favipiravir, perform comparative molecular docking, and reexamine their biological and pharmacological activities. Detailed quantum chemical research on favipiravir and its newly designed derivatives has been carried out with the help of DFT/B3LYP/6–311 + + G (d, p). In the present work, the structure of favipiravir has been modified and 12 new species have been modeled (all species are inherently stable because no virtual frequency is found during the vibration analysis). Reactivity of all species using various descriptors (local) such as Fukui function, local softness, electrophilicity, and global, i.e., electronegativity, hardness, HOMO–LUMO gap, etc. of the same are calculated and discussed. In silico studies such as molecular docking of all species and complete quantum chemistry studies suggest that four of them may mitigate the effects of the COVID‐19 protease.