Synthesis, Spectroscopic Characterization, Antibacterial Activity, Reactivity Parameters, and Molecular Docking Studies of Some Pyridazine Derivatives

Abstract

Abstract Three novel 4‐aryl‐2‐(2‐(4‐fluorophenyl)‐2‐oxoethyl)‐6‐phenylpyridazin‐3(2 H )‐one derivatives were synthesized, and their chemical structures were established based on 1 H‐NMR, 13 C‐NMR, ESI‐HRMS, and FT‐IR spectral data. Their in vitro antibacterial activities were evaluated against Staphylococcus aureus [MRSA] (Gram‐positive isolate), Escherichia coli and Salmonella typhimurium (Gram‐negative isolates), and Pseudomonas aeruginosa and Acinetobacter baumannii (Gram‐negative nonfermenter isolates), and the results were compared with the standard drug “Amikacin”. The results showed that one of the compounds has good antibacterial activity against P. aeruginosa (MIC = 11.57 µM) and E. coli (MIC = 23.14 µM). In order to gain molecular insights into the compounds, their reactivity properties were studied using density functional theory (DFT), and molecular docking was carried out for the compounds with E. coli MurB protein receptors (2Q85).