Dft and Td-Dft Study of Triazavirin Drug Derivatives as Antiviral to Coronavirus Covid-19

Abstract

A global health pandemic that began in December 2019 was the new SARS-CoV-19 coronavirus. The bioactivities of the heterocyclic drug triazavirin selected have been assessed in this study using computer modelling strategies as inhibitors and nucleotide analogs for COVID-19. Triazavirin is an antiviral drug that is synthesized with triazavirin (2-methylsulfanyl-6-nitro[1,2,4]triazolo[5,1-C][1,2,4]triazine-7(4H)-one, TZV). For potential requirements against the 2019-nCoV Coronavirus, TZV is being investigated. We have conducted a computerized study for the screening of effective Triazavirin (C 5H4N6O3S) available medication which can be inhibitors for the Mpro of 2019-nCoV in order to find candidate drugs for the 2019-nCoV period. In the present work, (DFT/TD-DFT/B3LYP/6-31G(d,p)) calculations have been carried out first of all for the purposes of estimating the thermal parameters, dipole momentum, polarization, and molecular power of the drug currently in the gas stage of the molecular structure of the title molecules. The studied compound has also calculated and shown its molecular HOMO-LUMO, its excitation energy, and its oscillator strengths. DFT and TD-DFT studies have been conducted to interact the TZV compound with the Coronavirus. Thus, TZV can be applied for possible application against Coronavirus 2019-nCoV applications.