Spectroscopic, Voltammetric, DFT and Molecular Docking Studies of Copper (II) Complex of Carbothiohydrazide Derivative

Abstract

In this work, the nature of complexation between copper and N′,2-bis((E)-2-hydroxybenzylidene) hydrazine-1-carbothiohydrazide (a promising metal sensing Schiff base with a marked biological activity) (H4L) has been investigated and experimentally characterized. The investigation includes spectroscopic tools as infrared spectra (FT-IR), XRD, thermal analysis (TG) spectra, ultraviolet spectra (UV) in addition to cyclic voltammetric study. Quantum chemical calculations using density functional theory (DFT) used to predict the structural properties of the complex under investigation and to aid in the explanation of the electronic spectra of the complex. In addition to that, the Molecular docking for the complex under investigation with the 2ylh target protein have been conducted in order to check the biological activity of the complex.