Comparative study of molecular docking, structural, electronic, and fukui function studies on favipiravir and its newly designed derivatives (potential inhibitors) for COVID-19 protease
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Date
2023
Journal Title
Journal ISSN
Volume Title
Publisher
Wiley Online Library
Abstract
Favipiravir is an comparative molecular docking 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 re-examine 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.
Description
Abstract.
Full Text Article is available at https://doi.org/10.1002/masy.202200028
Keywords
Molecular docking, COVID-19 Protease, Potential Inhibitors, Favipiravir, Comparative molecular docking, Fukui function studies, COVID-19 treatment, Antiviral medication
Citation
Pandey, A. K., Singh, V., & Dwivedi, A. (2023). Comparative study of molecular docking, Structural, Electronic and Fukui Function Studies on Favipiravir and its newly designed derivatives (Potential Inhibitors) for COVID‐19 Protease. In Macromolecular Symposia, 407 (1) .