Copper(II) and Nickel(II) Complexes of Tridentate Hydrazide and Schiff Base Ligands Containing Phenyl and Naphthalyl Groups: Synthesis, Structural, Molecular Docking and Density Functional Study

In the present study, we report the synthesis, characterization, molecular docking and theoretical studies of two new copper(II) [Cu 2 (L 1 ) 2 (py) 2 ]·H 2 O ( 1 ) and nickel(II) [Ni(L 2 ) 2 ] ( 2 ) coordination complexes, which are made through the coordination of (E)-N′-(5-bromo-2-hydroxybenzylidene) benzohydrazide (H 2 L 1 ) and 1-((E)-(2-methoxyphenylimino) methyl) naphthalene-2-ol (HL 2 ), respectively. The H 2 L 1 and HL 2 acts as deprotonated tridentate hydrazide and Schiff base ligands containing phenyl and naphthalyl groups, respectively. The molecular structure of ( 1 ) and ( 2 ) have been confirmed by single crystal X-ray diffraction studies and belongs to the monoclinic and triclinic system of the space group C2/c and P-1, respectively. The X-ray structural determination showed that the structure around Cu(II) was phenoxo-bridged distorted square pyramidal geometry for ( 1 ), while complex ( 2 ) display octahedral geometry around Ni(II). Binding affinity of ( 1 ) and ( 2 ) with the DNA generated from molecular docking was − 8.2 and − 9.2 kcal/mol, respectively, while H-pylori urease with binding affinity of − 9.3 and − 12.8 kcal/mol, respectively as predicted with Auto Dock Vina using DFT. The absorption and vibrational analysis of ( 1 ) and ( 2 ) have been carried out by the long-range corrected density functional theory (LC-DFT). The natural bonding orbital (NBO) analysis has been used to get insight into non-covalent interactions. From LC-DFT calculations, various parameters such as natural population analysis, atomic charges, and HOMO–LUMO energies have been obtained.