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

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dc.contributor.authorMonyjok, C. K.
dc.contributor.authorNhial, B. C.
dc.contributor.authorSagar, G. Y.
dc.contributor.authorBabu, N. S.
dc.date.accessioned2024-08-20T15:18:27Z
dc.date.available2024-08-20T15:18:27Z
dc.date.issued2023
dc.descriptionAbstract. Full-text is available at https://www.pkheartjournal.com/index.php/journal/article/view/1761/1674
dc.description.abstractComputational 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 FAtautomer exhibits a lower value,andone can assume that it is more likely that FAwill 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. FKis the most stable,and FEis the most active macromolecular ligand. Ithas been found that ligands are not so strongly linked to the low values of connecting energies. The action of ligands is more favourableto 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.
dc.identifier.citationMonyjok, C. K., Nhial, B. C., Sagar, G. Y., & Babu, N. S. (2023). DFT studies of electronic properties, molecular descriptors and partition coefficients of tautomers of favipiravir: a potential drug for the treatment of COVID-19. Pakistan Heart Journal, 56(3), 997-1013.
dc.identifier.otherURL:https://www.pkheartjournal.com/index.php/journal/article/view/1761/1674
dc.identifier.urihttps://repository.udom.ac.tz/handle/20.500.12661/4899
dc.language.isoen
dc.publisherPakHeartJ
dc.subjectFavipiravir
dc.subjectCOVID-19
dc.subjecttautomers
dc.subjectglobal descriptors
dc.subjectDFTmethod
dc.subjectDocking.
dc.titleDFT studies of electronic properties, molecular descriptors and partition coefficients of tautomersof favipiravir: a potential drug for the treatment of COVID-19.
dc.typeArticle
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