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. 2021 Nov;39(18):7263-7273.
doi: 10.1080/07391102.2020.1806112. Epub 2020 Aug 12.

New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

Ahmet Aktaş  1 , Burak Tüzün  2 , Rukiye Aslan  3 , Koray Sayin  2   4 , Hilmi Ataseven  5   6
Affiliations

New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

Ahmet Aktaş et al. J Biomol Struct Dyn. 2021 Nov.

Abstract

The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention of research centers and governments globally are focused on the investigation of vaccination studies and the discovery of small molecules that inhibit the SARS-CoV-2 virus in the treatment of patients. The goal of this study was to locate small molecules to be used against COVID19 instead of favipiravir. Favipiravir analogues were selected as drug candidates from the PubChem web tool. The RNA dependent RNA polymerase (RdRp) protein was selected as the target protein as favipiravir inhibits this protein in the human body. Initially, the inhibition activity of the studied compounds against RdRp of different virus types was investigated. Then, the inhibition properties of selected drug candidates and favipiravir were examined in detail against SARS-CoV-2 RdRp proteins. It was found that 2-oxo-1H-pyrazine-3-carboxamide performed better than favipiravir in the results of molecular docking, molecular mechanics Poisson-Boltzmann surface area (MM-PSBA) calculations, and ADME analyses.Communicated by Ramaswamy H. Sarma.

Keywords: ADME; COVID19; MM-PBSA; RNA polymerase; favipiravir.

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Conflict of interest statement

No potential conflict of interest was reported by the authors.

Figures

None
Graphical abstract
Figure 1.
Figure 1.
SARS-CoV-2 genom and particles.
Figure 2.
Figure 2.
Docking structures of favipiravir and CID 294642 with 6QX8.
Figure 3.
Figure 3.
The active region of the 6NUR protein.
Figure 4.
Figure 4.
Electrostatic potential map of the active site in 6NUS and ligand-receptor complexes.
Figure 5.
Figure 5.
The interaction schema at the ligand-receptor complexes in the 6NUS protein.
Figure 6.
Figure 6.
Change of Gibbs free energy values ​​of protein and inhibitors in every five ns intervals.
Figure 7.
Figure 7.
Change of Gibbs free energy values of protein and inhibitors in every five ns intervals.
See this image and copyright information in PMC

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