Characters of Frontier Orbitals of Antiviral Drugs

Ab initio molecular orbital calculations are performed for model molecules of antiviral drugs. Frontier orbitals (highest occupied molecular orbital and lowest unoccupied molecular orbital) at optimized structure of each molecule are obtained. Similar shapes of frontier orbitals are found for these three molecules. Efficacy for Ebola virus disease is discussed. We suggest Cytosine arabinoside (also known as Ara-C) (Cylocide®) may be promising as a drug against Ebola virus disease. are effective for EDV. Calculated optimized structures and frontier orbitals (HOMO and LUMO) of model molecules of T-705RTP, Lamivudine and model molecule of Ara-C are shown in Figure 3. In this figure, carbon is gray, hydrogen is white, oxygen is red, nitrogen is blue, fluorine is cyan and sulfur is yellow. According to the orbital phase, lobe of molecular orbital is shown green and red in HOMO and LUMO. As shown in Figure 3, we can see the simiLamivudine and a model molecule of Ara-C by using Gaussian 09 program systems. Basis set is STO-3G. Optimized structures and frontier orbitals (HOMO and LUMO) are calculated. 3. Results and discussion Ebola virus disease (EVD) (also known as Ebola hemorrhagic fever) is a severe and often fatal illness. The Ebola outbreaks occurred more than 20 times since 1976. On March 2014 World Health Organization (WHO) reported the Ebola outbreak in Guinea. Since then EDV spread out mainly in West Africa. WHO announced 10141 people have suffered EDV and 4922 people have passed away up to October 24, 2014. It is urgent task to hunt drugs which (a) Favipiravir (T-705)