Open Journal of Physical Chemistry

Volume 10, Issue 3 (August 2020)

ISSN Print: 2162-1969   ISSN Online: 2162-1977

Google-based Impact Factor: 0.84  Citations  

Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19

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DOI: 10.4236/ojpc.2020.103009    243 Downloads   607 Views  Citations
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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.

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Mizukami, Y. (2020) Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19. Open Journal of Physical Chemistry, 10, 158-165. doi: 10.4236/ojpc.2020.103009.

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