Abstract
We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). Frontier orbitals (highest occupied molecular orbital and lowest unoccupied molecular orbital) at optimized structure of each molecule were obtained. T-705RTP (active triphosphate metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes of frontier orbitals. We also obtained similar shapes of frontier orbitals among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate metabolite of remdesivir) and adenosine triphosphate (ATP). From a theoretical viewpoint, we suggest T-705RTP is a CTP analogue and dihydroxy GS-441524 triphosphate is an ATP analogue.
Highlights
Corona Virus Disease 2019 (COVID-19) caused by a novel coronavirus (SARSCoV-2) [1] has become a pandemic worldwide
Favipiravir (T-705) is an experimental antiviral drug developed by Toyama Chemical Co., Ltd., Japan which is active against RNA viruses and an effective treatment for influenza viruses, West Nile virus, yellow fever virus, and more [3]
We can see that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) patterns of T-705RTP are very similar to those of cytidine triphosphate (CTP)
Summary
Corona Virus Disease 2019 (COVID-19) caused by a novel coronavirus (SARSCoV-2) [1] has become a pandemic worldwide. We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). T-705RTP (active triphosphate metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes of frontier orbitals. We obtained similar shapes of frontier orbitals among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate metabolite of remdesivir) and adenosine triphosphate (ATP).
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