EGFR and HER2 Target-Based Molecular Docking Analysis—Computational Study of Metal Complexes

The semicarbazone ligand with metal(II) complexes are synthesized. Various methods such as NMR, ESR, FTIR, UV-Visible, elemental analysis and molar conductance are used for the characterization of the ligand and its metal complexes. The new compounds were optimized by using Gaussian 09W program package and by using 6-311++G (d, p)/SDD basis set. In addition, the antimicrobial activity of the semicarbazone ligand and its metal complexes are evaluated for their different organisms such as gram positive and gram negative bacterial strains. The compounds Zn(II) and Cd(II) are exhibited potent activity against the tested organisms. In addition, the docking studies was performed against epithermal growth factor receptor and HER2 protein receptors and also compared to the standards of EGFR and HER2. The zinc and nickel complexes were showed least binding energy values of −10.23 and −8.70 kcal/mol.