Wechselwirkung von Favipiravir- und Ribavirin-Verbindungen mit DNA-Basen

Various properties of the molecular structures of Favipiravir and Ribavirin, which are used for the treatment of SARS-CoV-2 and have also been needed in recent years for the treatment of coronavirus disease (COVID-19), were investigated using Density Functional Theory (DFT) methods B3LYP/6-311G(d, p) and 6-311+G(d, p). The geometric optimization of the molecular structures of Favipiravir and Ribavirin was carried out in the ground state, in gas and aqueous solution environments, the bonding parameters were determined, and the theoretical results were compared with values in the literature. By determining 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 the DNA bases adenine, guanine, cytosine, and thymine and the molecular structures of Favipiravir and Ribavirin were studied in water using two parameters, DeltaN (charge transfer) and ECT (electrophilic charge transfer), utilizing global reactivity values.