Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1372, 2026 (SCI-Expanded, Scopus)
Due to antimicrobial resistance, many antibiotics have lost their effectiveness today. Therefore, some thiazole compounds with antimicrobial potential have been synthesized and their chemical structures have been characterized using IR, 1H-NMR, 13C-NMR, 13C-APT-NMR, 2D-NMR, LC-MS and elemental analysis. The antibacterial and antifungal activities of the synthesized compounds were determined by the MIC assay. The antibacterial effect of the compounds was only detected against A. baumannii among Gram negative bacteria. However, the synthesized compounds exhibited more pronounced antibacterial activity against Gram positive bacteria. Compound 3 carrying p-chlorophenyl group was found to be the most active compound in the series, with MIC values of 39.18 µg/mL, 9.96 µg/mL and 9.96 µg/mL against S. aureus, C. albicans, and C. tropicalis, respectively. Compound 3 was subsequently selected as a candidate for antibiofilm studies. It was found that compound 3 inhibited biofilm formation by approximately 50% after 24 h. ADMET profiling revealed that the compounds adhered to the Lipinski and Veber rules, indicating favorable drug-like properties. Caco-2 permeability, PAMPA, and HIA analyses suggested good absorption, while blood-brain barrier (BBB) penetration was high for most compounds. Molecular docking studies indicated that compound 3 exhibited strong binding affinities for its target proteins, with docking scores ranging from −7.5 to −9.6 kcal/mol across different species. DFT analysis showed that compound 3 has a conjugated geometry with donor–acceptor character, moderate stability, and electrophilic reactivity supported by MESP and FMO results.