Synthesis, Molecular Docking and Biological activity of Novel Compounds Containing three heterocyclic units derived from Isoniazid

Abstract

The research describes the synthesis series of Hydrazone compounds containing 1,3,4- oxadiazole ring system derived from isoniazid (INH)) V6-V17(. The characterization of the structures of test compounds was elucidated by different spectroscopic methods IR, 1H-NMR, and 13C-NMR, the results obtained are in agreement with the assigned structures. Some of the synthesized compounds were tested in vitro for their antimicrobial activity (E-Coli) and (S-aureus), and the results indicated that compounds (V17) have activity against E-Coli while the compounds (V14 and V17) showed good to moderate activity against S. aureus, these result are compared with standard Ampicillin drug, and indicated that the presence of 1,3,4-oxadiazole ring and hydrazone system enhance antibacterial activity. The inhibitory impact of the synthesized compounds (V1-V17) (structure – reactivity relationship) on the activity of the E-Coli biotin carboxylase (PDB: ID:3jzf) and S-aureus biotin protein ligase (PDB: ID:4dq2) were investigated using Molecular docking, the tested and molecular docking results indicated that the introducing 1,3,4-oxadiazol and hydrazone group in the structure of parent bioactive drug compound (Isoniazid) enhancing the antimicrobial activity.