Docking studies on an N4-donor Schiff base ligand and its Cu(II) complex supported by structural, spectral and theoretical studies

A new asymmetrical Schiff base ligand, N1-(3-((pyridin-2-ylmethylene)amino)propyl)ethane-1,2-diamine, and its copper(II) complex, [Cu(PPEA)Br]Br·H2O (1), have been prepared. The copper complex has an elongated square pyramidal geometry with a CuN4Br environment. The thermodynamic stability of the compounds and their charge distribution patterns were studied by Density Functional Theory and natural bond orbital analysis. The ability of the ligand and its copper complex to interact with 10 selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking studies and compared with that of doxorubicin.