Synthesis of antimicrobial azoloazines and molecular docking for inhibiting COVID ‐19

Diverse new azoloazines were synthesized from the reaction of fluorinated hydrazonoyl chlorides with heterocyclic thiones, 1,8‐diaminonaphthalene, ketene aminal derivatives, and 4‐amino‐5‐triflouromethyl‐1,2,4‐triazole‐2‐thiol. The mechanistic pathways and the structures of all synthesized derivatives were discussed and assured based on the available spectral data. The synthesized azoloazine derivatives were evaluated for their antifungal and antibacterial activities through zone of inhibition measurement. The results revealed promising antifungal activities for compounds4,5,17a,b,19, and25against the pathogenic fungal strains used;Aspergillus flavusandCandida albicanscompared to ketoconazole. In addition, compounds4,5,19, and25showed moderate antibacterial activities against most tested bacterial strains. Molecular docking studies of the promising compounds were carried out on leucyl‐tRNA synthetase active site ofCandida albicans, suggesting good binding in the active site forming stable complexes. Moreover, docking of the synthesized compounds was performed on the active site of SARS‐CoV‐2 3CLpro to predict their potential as a hopeful anti‐COVID and to investigate their binding pattern.