Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts

Area of Science:

• Chemical synthesis and characterization of novel organic compounds.
• Computational chemistry, specifically density functional theory (DFT) for molecular modeling.
• In vitro biological activity screening of chemical compounds.

Background:

• Imidazolium salts are a versatile class of compounds with diverse applications.
• Accurate molecular characterization is crucial for understanding structure-activity relationships.
• Evaluating biological activities of novel compounds is essential for potential therapeutic development.

Purpose of the Study:

• To synthesize and characterize four new imidazolium salts.
• To validate computational methods for predicting molecular structures and spectra.
• To assess the in vitro biological activities of these salts against selected bacteria and cancer cell lines.

Main Methods:

• Synthesis of four novel imidazolium salts.
• Characterization using Nuclear Magnetic Resonance (NMR), vibrational spectroscopy, and mass spectrometry.
• Density Functional Theory (DFT) calculations for molecular modeling and spectral prediction.
• Broth dilution method for in vitro antimicrobial and anticancer activity assays.

Main Results:

• Experimental and DFT-calculated spectra (NMR, IR) showed good agreement, validating the predicted molecular configurations.
• 1,3-bis(2-hydroxyethyl) imidazolidinium bromide and 3-(2-ethoxy-2-oxoethly)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide demonstrated efficacy against *Bacillus cereus*.
• 3-bis(2-carboxyethyl)-4-methyl-1-H-imidazol-3-ium bromide was effective against HeLa cells, and 3-(2-carboxyethyl)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide showed similar activity against Hep G2 cells.

Conclusions:

• The synthesized imidazolium salts possess distinct molecular structures verifiable by DFT.
• The compounds exhibit selective in vitro biological activities, indicating potential as antimicrobial or anticancer agents.
• DFT calculations serve as a reliable tool for elucidating the molecular configurations of imidazolium salts.