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Different properties of the molecular structures of favipiravir and ribavirin, which are used in the treatment of SARS-CoV-2 and also needed in the treatment of coronavirus disease (COVID-19) in recent years, have been investigated using Density Functional Theory (DFT) B3LYP/6-311G(d, p) and 6-311+G(d, p) methods. The geometrical optimization of the molecular structures of favipiravir and ribavirin was made in the ground state, gas, and water solvent environments, the bond parameters were obtained and the theoretical results were compared with the values in the literature. By obtaining molecular orbital energy values from energy calculations, global reactivity parameters such as electron affinity, electronegativity, chemical potential, chemical hardness, softness, and electrophilicity index were obtained for both environments. The interactions between adenine, guanine, cytosine, and thymine DNA bases and the molecular structures of favipiravir and ribavirin were investigated in water with the help of two parameters such as DeltaN (charge transfer) and ECT (electrophilicity-based charge transfer) using global reactivity values.
About the author
Mustafa Fawzi Dawood ALOBAIDIFormação académica.Mestrado na Universidade Karatekin de Çank¿r¿ Escola de Pós-Graduação em Ciências Naturais e Aplicadas 2019-presenteDepartamento de FísicaLicenciatura na Universidade de Bagdade Faculdade de Educação para Ciências Puras 2014-2018 Departamento de Física.
