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has been cited by the following article:

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

  AUTHORS: Yoshihiro Mizukami

  KEYWORDS: Covid-19, Antiviral Drugs, Frontier Orbitals, Ribonucleotides

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.10 No.3, August 3, 2020

  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.