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Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

Authors :
Lydia Rhyman
Cemal Parlak
Cecil N.M. Ouma
Özgür Alver
Ponnadurai Ramasami
Source :
Chemicke Zvesti
Publication Year :
2021
Publisher :
Springer Science and Business Media LLC, 2021.

Abstract

Graphical abstract Hydroxychloroquine (HCQ) and favipiravir (FPV) are known to be effective antivirals, and there are reports about their use to fight the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) despite that these are not conclusive. The use of combined drugs is common in drug discovery, and thus, we investigated HCQ and FPV as a combined drug. The density functional theory method was used for the optimization of geometries, spectroscopic analysis and calculation of reactivity parameters. The quantum theory of atoms in molecules was applied to explain the nature of the hydrogen bonds and confirm the higher stability of the combined drug. We also evaluated the absorption, distribution, metabolism and excretion (ADME) parameters to assess their drug actions jointly using SwissADME. The preliminary findings of our theoretical study are promising for further investigations of more potent and selective antiviral drugs. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-021-01946-8.

Details

ISSN :
25857290 and 03666352
Volume :
76
Database :
OpenAIRE
Journal :
Chemical Papers
Accession number :
edsair.doi.dedup.....db7b3986a04b69e8ac41b0c14ebf7231