DFT Investigation, Hirshfield Analysis and Molecular Docking of Cu(II) Complex of O‐Vanillin Based Ligand

Abstract

In this work, electronic structure and intermolecular interaction of a literature reported, biologically active Cu(II) complex comprising of a Schiff base ligand containing o-vanillin and 2aminothiazole moieties is presented. Hirshfeld surface analysis is performed to comprehend the close contacts between two neighbouring molecules. The geometry of the complex is optimized using Density Functional Theory. Further, HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential (MEP) are investigated. The interaction energy calculation from Hirshfeld surface analysis indicates that the complex is stabilized by dispersion energy which is major contributing factor in stabilizing the complex. The intermolecu-lar interaction in the complex having 57 % contribution from HÀ H interaction. To investigate the anticancer potential of the complex, binding studies with Epidermal Growth Factor Receptor(EGFR) and Tyrosine Kinase (TRK) receptor was performed by molecular docking analysis. Complex has shown good free energy of binding against both the target molecules which is À 11.71&À 10.56 Kcal/mol respectively along with significant inhibition constant. The mode of interaction is predominantly hydrogen bonding, hydrophobic interactions along with a few salt bridges. These results predict excellent anticancer potential of this category of metal complexes.