In the present study, a novel series of azo-thiazole derivatives (3a-c) containing a thiazole moiety was successfully synthesized. The structure of these derivatives was examined by spectroscopic techniques, including 1H NMR, 13C NMR, FT-IR, and HRMS. Further, the novel synthesized compounds were evaluated for their in vitro biological activities, such as antibacterial and anti-inflammatory activities, and an in silico study was performed. The antibacterial results demonstrated that compounds 3a and 3c (MIC = 10 μg mL-1) have a notable potency against Staphylococcus aureus compared to azithromycin (MIC = 40 μg mL-1). Alternatively, compound 3b displayed a four-fold higher potency (24 recovery days, 1.83 mg day-1) than Hamazine (28 recovery days, 4.14 mg day-1) in promoting burn wound healing, and it also exhibited a comparable inhibitory activity against screened bacterial pathogens compared to the reference drug. Docking on 1KZN, considering the excellent impact of compounds on the crystal structure of E. coli1KZN, a 24 kDa domain, in complex with clorobiocin, indicated the close binding of compounds 3a-c with the active site of the 1KZN protein, which is consistent with their observed biological activity. Additionally, we conducted molecular dynamics simulations on the docked complexes of compounds 3a-c with 1KZN retrieved from the PDB to assess their stability and molecular interactions. Furthermore, we assessed their electrochemical characteristics via DFT calculations. Employing PASS and pkCSM platforms, we gained insights into controlling the bioactivity and physicochemical features of these compounds, highlighting their potential as new active agents.
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