Potential Fluorescent Ligands for Zn-Containing Bacterial Enzymes: In Silico Evaluation, Synthesis and Optical Properties

Abstract

Abstract: Zn-containing proteins play some essential roles in viability and virulence of bacteria, so they consider to be possible molecular new drug targets. Based on literature data about N-acyl-ophenylenediamine and 2-pycolylamine as warheads of drugs and molecular probes for Zn-bearing enzymes like histone deacetylases we guessed N-(7-nitrobenzofurazan-4-y)-o-phenylenediamine (NBD-OPD), 2-pycolyl-(N-(7-nitrobenzofurazan-4-amine)) and ciprofloxacin 2-pycolylamide (CPFPic2) as potential fluorescent inhibitors of such enzymes. Molecular docking was performed for estimate affinity of the compounds to a set of bacterial enzymes as well as photochemical and electrochemical properties were in silico calculated using DFT.