LAUSR

Abstract In short reaction time with excellent yield, we designed and synthesized a series of indole linked azole ring at position-2 as thiazole and pyrazole moieties under microwaves irradiation. The structures and mechanistic pathways were discussed in this context using all available spectroscopic techniques. On the other hand, in some cases, the spectral data failed to differentiate and confirm the actual structure of some reactions, thus, we used the functional density theory calculations performed at the B3LYP/6-31G (d, p) level of the theory in order to distinguish the most stable derivative. The antimicrobial activity of selected derivatives showed moderate to good activity against some strains of bacteria and fungi while, indole-linked-pyrazole derivative 20 showed superior antifungal activity against Aspergillus fumigatus. Moreover, the pharmacokinetic and pharmacodynamic profiles were calculated and studied for all synthesized indole derivatives. Using the Molecular docking to study the affinities of the new derivatives to binding site of three SARS-CoV-2 enzymes (polymerase, helicase, and methyltransferase) to investigate their antiviral activity against SARS-CoV-2. The results indicated that all compounds have excellent energy level; docking scores from -6.5 to – 8.7 Kcal/mol in comparison with ligand score -5.5 Kcal/mol.