Synthesis, Docking, and Evaluation of Antimicrobial Activity of a New Series of Acyclo C-Nucleosides of 1, 2, 4-Triazolo[4, 3-a]quinoxaline Derivatives

In this study, 18 new 3‐benzylquinoxalinyl hydrazones bearing carbohydrate moiety and their corresponding triazoloquinoxalines were synthesized in order to investigate their possible antibacterial and antifungal activities. Some of these compounds such as 4b, 4c, 7b, 7c, and 7d showed promising antibacterial and antifungal activities and were found to have more potent activity compared with that of standard drugs. From structure–activity relationship point of view, increasing the size of the substitutions at position 6 or 7 on the quinoxaline nucleus decreased the antimicrobial activity, while the presence of the hydroxyl groups at C2 (R) and C3 (S) of sugar moieties enhanced the activity. Further, molecular docking studies of the active compounds were performed on different targets belonging to different microorganisms and showed good scoring with further understanding of the various interactions with the active sites of interesting enzymes compared with the co‐crystallized ligands.