Biological assessment and molecular dynamics simulation of selected dipeptides and their copper(II) complexes of (dibenz [b, d] furan-2-ylsulfonyl) phenylalanine as potent antimicrobial agents

Abstract

The antifungal and antimicrobial properties of twelve dipeptide candidates, namely dipeptides (6-11) and their associated octahedral copper complexes (12-15), were examined. The antimicrobial and antifungal evaluation of the dipeptide compounds (6-15) were evaluated against many different types of microorganisms. The synthesized compounds were discovered to have antibacterial and antifungal activity within a minimum inhibitory concentration (MIC) range of 125-500 μg/mL. This was a noteworthy discovery that we made. A correlation was found between the antioxidant effect and the molecular dynamics (MD) simulation, which was then followed by the molecular mechanics-generalized born surface area software (MM/GBSA) calculation. Compound 15, which is dibenzofuran-2-sulfonyl-[L-Phe-DL-Ala]-Cu (II), exhibited the highest MM/GBSA value (-52.38) and the most effective antibacterial action.

KEY WORDS: Amino acids, Linear dipeptides, Copper complexes, Antimicrobial agents, Molecular dynamics

Bull. Chem. Soc. Ethiop. 2025, 39(12), 2419-2431                                                

DOI:  https://dx.doi.org/10.4314/bcse.v39i12.4