%0 Journal Article
%T Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19
%A Yoshihiro Mizukami
%J Open Journal of Physical Chemistry
%P 158-165
%@ 2162-1977
%D 2020
%I Scientific Research Publishing
%R 10.4236/ojpc.2020.103009
%X 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</span><span style=\"font-family:&quot;\"> </span><span style=\"font-family:&quot;\"><span style=\"font-family:Verdana;\">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 </span><span style=\"font-family:Verdana;\">viewpoint, we suggest T-705RTP is a CTP analogue
and dihydroxy GS-441524</span><span style=\"font-family:Verdana;\"> triphosphate is an</span></span><span style=\"font-family:&quot;\"> </span><span style=\"font-family:Verdana;\">ATP analogue.
%K Covid-19
%K Antiviral Drugs
%K Frontier Orbitals
%K Ribonucleotides
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=101938