Adsorption of Favipiravir as Drug of Coronavirus Disease on Cu-Si52, Cu-C52, Cu-Al26N26, Cu-SiNT (6, 0), Cu-CNT (6, 0) and Cu-AlNT (6, 0)

Abstract

This work wants to investigate the potential of Cu-Si₅₂, Cu-C₅₂, Cu-Al₂₆N₂₆, Cu-doped nanotubes (6, 0) to adsorb and deliver the Favipiravir as COVID-19 drug by DSD-PBEPBE-D3/aug-cc-pVDZ method. This work aims to propose the suitable materials for drug delivery of Favipiravir as COVID-19 drug. Results indicated that the Cu adoption can be increased the stability of Si₅₂, C₅₂, Al₂₆N₂₆, SiNT (6, 0), CNT (6, 0) and AlNNT (6, 0), significantly. The ΔG_adsorption of complexes of Favipiravir with Cu-Si₅₂, Cu-C₅₂, Cu-Al₂₆N₂₆, Cu-doped nanotubes (6, 0) are -3.14, -3.25, -3.40, -3.89, -4.03 and -4.13 eV, respectively. The recovery time (τ) values of complexes of Favipiravir with Cu-Si₅₂, Cu-C₅₂, Cu-Al₂₆N₂₆, Cu-doped nanotubes (6, 0) in gas phase are 50.0, 51.8, 55.0, 56.3, 58.3 and 63.0 s. The Cu-AlNNT (6, 0) and Cu-Al₂₆N₂₆ have higher recovery time (τ) than Cu-Si₅₂, Cu-C₅₂, Cu-doped nanotubes (6, 0). Results shown that the Cu-Si₅₂, Cu-C₅₂, Cu-Al₂₆N₂₆, Cu-doped nanotubes (6, 0) have higher capacitates and abilities to deliver and transfer of the Favipiravir than other nanostructures in previous works. Finally, the Cu-AlNNT (6, 0) and Cu-CNT (6, 0) are proposed as acceptable structures to deliver and transfer of Favipiravir as drug of Coronavirus disease.