Synthesis, spectroscopic analyses, DFT calculations and molecular docking studies of Pd(II) complex of hydrazone ligand derived from ethyl carbazate

Abstract

A new Pd(II) metal complex of the ethyl-3-(3-ethoxy-2-hydroxybenzylidene)-carbazate (ehbcH(2)) ligand was obtained. The ligand and its complex were characterized using the several spectroscopic techniques. The molecular structure of the complex was established using single-crystal X-ray diffraction. Computational examination of the ligand and its complex was performed using density functional theory (DFT) to obtain an optimized geometry. The HOMO/LUMO energy levels, and the global and local reactivity descriptors were calculated to obtain an insight into the structure and reactivity behavior. The molecular docking studies were used to investigate the interaction of all compounds with the B-DNA dodecamer.