Silver(i) NHC complexes with antimicrobial and anticancer potential: synthesis, characterization, and DFT-derived...

Area of Science:

• Organometallic Chemistry
• Medicinal Chemistry
• Computational Chemistry

Background:

• Silver(I)-N-heterocyclic carbene (Ag(I)-NHC) complexes are versatile organometallic compounds with significant applications in medicinal and pharmaceutical chemistry.
• Benzimidazole derivatives are known for their diverse biological activities.

Purpose of the Study:

• To synthesize and characterize novel benzimidazolium salts and their corresponding Ag(I)-NHC complexes.
• To evaluate the antifungal, antibacterial, and anticancer activities of the synthesized compounds.
• To investigate the stability, protein binding, and electronic properties of the most promising complexes.

Main Methods:

• Synthesis and characterization of benzimidazolium salts and Ag(I)-NHC complexes.
• In vitro evaluation of antifungal activity against *Candida albicans* and *Candida glabrata*.
• In vitro evaluation of antibacterial activity against *Escherichia coli*, *Staphylococcus aureus*, and *Pseudomonas aeruginosa*.
• In vitro assessment of anticancer properties against HCT116, A549, and BEAS-2B cell lines.
• Stability studies in biological media and albumin binding assays.
• Density Functional Theory (DFT) calculations including FMO, NBO, and MEP analyses.

Main Results:

• A series of novel benzimidazolium salts and Ag(I)-NHC complexes were successfully synthesized and characterized.
• Complexes 3a and 3e exhibited significant antifungal, antibacterial, and selective antiproliferative effects against tested cancer cell lines.
• The complexes demonstrated satisfactory stability in biological media and good albumin-binding properties.
• DFT calculations provided insights into molecular geometry, electronic structure, and metal-ligand interactions.

Conclusions:

• The synthesized Ag(I)-NHC complexes, particularly 3a and 3e, represent promising candidates for further development as antimicrobial and anticancer agents.
• The study highlights the potential of tailored Ag(I)-NHC complexes in drug discovery.
• DFT analysis supports the understanding of structure-activity relationships and stability of these complexes.