Design,Synthesis, and Molecular Docking Study of Some New Tris-Hetero Cyclic Compounds( Pyridyl, 1, 3, 4-Oxadiazole, and 1,3- Oxazepine ) as Possible Antimicrobial Agent

The study describes synthesis of compounds with a tris heterocyclic rings of (Pyridyl, 1, 3, 4-Oxadiazole, and 1,3- Oxazepine) derived from isoniazid (INH) (V2-V23). The structures of synthesized compounds were characterized using several spectroscopic approaches, including IR, 1H-NMR, and 13C-NMR, and the results are consistent with the assigned structures. Compounds (V1-V23) were examined for antibacterial activity in vitro, and the findings showed that some compounds are more active than conventional medicines. Molecular docking was used to investigate the inhibitory impact of synthesized compounds (V18-V23) (structure - reactivity relationship) on the activity of the E-Coli biotin carboxylase (PDB: ID:3jzf) and some compounds (V1-V17) on the activity of S-aureus biotin protein ligase (PDB: ID:4dqz). The tested and molecular docking results indicated that the introducing 1,3,4-oxadiazol, hydrazine group, and 1,3- Oxazepine in the structure of parent bioactive drug compound (Isoniazid) enhancing the antimicrobial activity. Finally, in vitro, antioxidant of the synthesized compounds (V1, V5, V7, V9, V13, V14, and V16-V23) were evaluated, and molecular docking of compounds (V18-V23) with human heme oxygenase-1 (PDB code: 3CZY) were studied and compared with standard natural antioxidant [ascorbic acid and 1(adamantan1yl)2(1Himidazol1yl)ethanone (Std)] respectively and the results indicated that these compounds exhibit excellent to moderate activity.