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Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative

Meryem Erol, Ismail Celik, Gulcan Kuyucuklu.


In this study, a new 2.5-substituted benzoxazole derivative compound was synthesized in three steps, its antimicrobial activities were determined by the microdilution method on Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Candida albicans ATCC 10231 and their isolates, and also in silico studies were performed. The structure of the compound was illuminated by 1H-NMR and 13C-NMR spectroscopy and HRMS, and the resulting analysis results proved our structure. When the antimicrobial activity results were examined, although the reference drugs generally showed better antimicrobial activity, it was observed that the synthesized compound showed very promising activity against Candida albicans isolate with MIC: 16 ug/mL. Molecular docking studies were conducted to understand the mechanism of the compound's good antimicrobial effect against Candida albicans isolate (PDB: 5TZ1). Estimated ADME profiles were determined. In addition, quantum chemical calculations were made with the DFT/B3LYP method in the 6-311G (d,p) basic set, the structural properties, geometry, electronic and thermodynamic properties of the molecule were determined and the results were displayed.

Key words: Antimicrobial activity, benzoxazole DFT, molecular docking

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