Antimicrobial prospection and density functional study of some phenolic compounds

Abstract

Phenols represent an important class of compounds that present high antimicrobial potential. The seventeen selected phenols were tested in vitro for their antimicrobial activity showing different activity to S. aureus ATCC 25923, E. coli ATCC 25922, P. aeruginosa ATCC 27853 and C. albicans ATCC 90028. Most of the phenolic compounds have a good efficacy on S. aureus and C. albicans. 2- and 4-aminophenol have been found to be the most potent antimicrobial agents against S. aureus, with MIC values 0.170 mg/mL and 0.340 mg/mL, respectively. The frontier orbital energy and the global reactivity descriptors (calculated using Spartan 16 software) were discussed for the selected phenols; results revealed that the theoretical calculations of antimicrobial activity were related to the quantum chemical parameters.

Keywords

• dft
• antimicrobial activity
• phenols