Author(s)

Yoshihiro Mizukami

Faculty of Education, Shiga University, Otsu, Japan.

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.

Covid-19, Antiviral Drugs, Frontier Orbitals, Ribonucleotides

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.