Synthesis, characterization, and Antibacterial Study of some Imidazole and Molecular Docking of New Heterocyclic from Furan Derivatives

New imidazole contents and thioxo-imidazolidin were synthesized by using simple methods. All compounds were synthesized by using the derivatives of aniline as starting materials, which were obtained from furfural and sodium nitrite. Hydrochloric acid derivatives (S₆, S₇) were obtained from the reaction of (S₆, S₇) with Thiosemicarbazide; while the reaction of (S₁₃, S₁₄) with chloroethyl acetate derivatives led to the formation of (S₂₀, S₂₁). The reaction of Benzene sulphonyl chloride with (S₁₈, S₁₉) Triethylamine led to the formation of (S₂₅, S₂₆). Finally, the reaction of acetyl chloride with (S_27, S₂₈) Triethylamine led to the formation of (S₃₄, S₃₅). FTIR, 1HNMR, and GC MASS spectra as well as molecular docking, were used to characterize the derivatives used as antibacterials and were tested against several bacterial species including S.aureus, S. epidermidis, Escherichia coli, and Klebsiella sp.

All the synthesized compounds having promising docking results with COX-2 active site as shown in compounds (S₂₇, S₂₀, S₃₅, S₃₄, S₁₃, S₂₈, and S₂₁) showed H-bond interactions with Arg121 and Tyr356 and these two amino acids exist in the binding with five approved NSAIDs. These compounds have H-bond with Arg121 and Tyr356, which exist in the binding site of diclofenac, lumiracoxib, and tolfenamic acid.