Design, Synthesis, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the Anti-COVID-19, and Anti-SARS Activities of Some New Bis-Thiazoles and Bis-Thiadiazole

Abstract

A novel synthesis of bis(thiazoles) and bis(thiadiazole), each connected to a thienothiophene moiety, is described. The DFT calculations support the favored synthesis of one of the anticipated bis(thiazole) regioisomers. The B3LYP/6-311G** level of theory was used to optimize quantum mechanical calculations of geometrical characteristics and energy of new compounds under study. The electronic absorption of the new compounds in ethanol solvent was handled and finished using time-dependent-density functional theory (TD-DFT) at the B3LYP/6-31G(d,p) level with the addition of the polarizable continuum solvation technique TD-DFT/PCM. The permissible singlet transitions are identified, and their involvements in the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are described. Natural bond orbital (NBO) analysis was used to investigate hyper conjugative partnerships, molecular stability, and bond strength. Mean polarizability, total static dipole moment, anisotropy of polarizability, and mean first-order hyperpolarizability have all been computed. The results reveal that the compounds are promising contenders for non-linear optical materials. The molecular docking mechanism between ligands 8a–8c and COVID-19/5epw or SARS/5wrg receptors was done to explore the binding modes of these compounds at the active sites. Molecular docking results have shown that the compounds 8a–8c can be considered as a potential agent against COVID-19/5epw and SARS/5wrg receptors.