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

Cemal Parlak, Özgür Alver, Cecil Naphtaly Moro Ouma, Lydia Rhyman, and Ponnadurai Ramasami

Department of Physics, Science Faculty, Ege University, Izmir, Turkey

 

E-mail: p.ramasami@uom.ac.mu

Received: 19 May 2021  Accepted: 22 October 2021

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.

Graphical abstract

Keywords: Favipiravir; Hydroxychloroquine; Drug interactions; DFT; QTAIM; ADME

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01946-8

 

Chemical Papers 76 (3) 1471–1478 (2022)

Friday, June 21, 2024

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