Synthesis, Characterization and DFT Molecular Modeling of New Antibacterial Docked Dicarbohydrazones

Abstract

Five new dicarbohydrazones 3 a-e were prepared from condensation of 9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbohydrazide (2) with various aryl/heteroaryl aldehydes. A DFT method has been employed to predict the geometry, bond lengths, and bond angles as well as other global chemical reactivity of the prepared dicarbohydrazones. In addition, the docking study of these synthesized dicarbohydrazones was applied against negative Escherichia coli bacterial strain by Schrödinger suite program using the XP glide dock protocol. Furthermore, the antibacterial activity of these dicarbohydrazones indicated that compound 3 b and 3 e exhibited the higher inhibition against E. coli with a percentage of 100% and 95.45%.