Synthesis, Characterization (IR, NMR), DFT Calculations, Gamma-Ray Absorption, Antimicrobial Activity, and In Silico Study of Imidazole Derivatives

New imidazole derivatives 2a–2c were synthesized and characterized by FT-IR and NMR spectroscopic methods. Density functional theory (DFT) method with 6-311++G(d,p) basis set was used for the theoretical study of compounds 2a–2c. To make it comparable with experimental data, the IR study was carried out in the gaseous state and NMR study was carried out in DMSO as a solvent. The obtained structural and spectral data confirmed the molecular structures of compounds 2a–2c. Gamma ray shielding parameters of compounds 2a–2c were examined with Monte Carlo-based Geant4/GATE, Phy-X/PSD, and XCOM simulations. The newly synthesized compounds were assessed for their antimicrobial properties against nine pathogenic microorganisms responsible for various diseases. The molecular docking simulations were conducted using the 3D structures of key bacterial proteins with compound 2a to examine the critical interactions responsible for its antibacterial activity, considering the results obtained for the bacterium E. faecalis.