Density functional theory (DFT) calculations were performed utilizing Maestro (Schrödinger 2021-4). Geometry optimizations and energetics were computed using Jaguar in implicit water solvent and at pH 7 from processed structures, designed on ChemDraw (v20.1, PerkinElmer Informatics Inc.), using the hybrid B3LYP functional with the LANL2ZD basis set for Cu [30] but the 6-31G basis set for other atoms -C, H, and O . For the heavy atom Cu, effective core potential (ECP) was used.