NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITY, MOLECULAR DOCKING.

      Аннотация: In this study, compounds 2,2'-(piperazine-1,4-diyl)bis(N'-((E)-1-(2-hydroxy-4-methoxyphenyl)ethylidene)acetohydrazide and 2,2'-(piperazine-1,4-diyl)bis(N'-((E)-1-(2-hydroxy-5-methoxyphenyl)ethylidene)acetohydrazide) were synthesized and their molecular structures were characterized using spectroscopic methods such as 1H-NMR and 13C-NMR. In addition to experimental studies, geometric optimizations of molecular structures, molecular electrostatic potential maps, Fukui functions, NMR spectroscopic properties were investigated using the Density Functional Theory (DFT), one of the computational chemistry methods, the B3LYP theorem and the 6–311G(d, p) base set. Molecular docking and simulation studies were carried out to investigate the inhibitory activities against the 6j7l receptor of Escherichia coli organism in order to determine that the synthesized compounds could show biological activities against bacteria.

Ключевые слова: Molecular Docking, Binding free energy calculations, HOMO, LUMO, piperazine, DFT, microbial activity