The Spectral, anticancer and molecular docking studies of paddle-wheel complex tetrakis(µ-acetato) bis(2-pyridone)dicopper(II) against mcf-7 cell line

Abstract

Tetrakis(µ-acetato)bis(2-pyridone)dicopper(II) (Cu₂TAP) was obtained unexpectedly during refluxing of HPMP, 2-methyl pyridine and CuCl₂ in ethanol in 1:1:1mole ratio. The metal complex was characterized by FTIR, Raman, UV-visible and EPR spectra. The complex showed characteristic NH and CO stretching in IR and Raman. UV-visible showed bands at 293 and 242 nm due to π→π* and n→π* transitions. The compound emitted strong fluorescence bands at 726 and 765 nm when excited at 360 and 380 nm respectively. EPR indicated a strong anti-ferro magnetic interaction between the two Cu (II) centers as bridged by the acetate ligands. The cytotoxicity activity was performed by the MTT assay against MCF-7 breast cancer cells. The binding modes of Cu₂TAPin the active pocket of the target protein Human estrogen receptor alpha (PDB ID: HERT) has been found to be the H-bonding and weak metal-protein interaction. The complex-HERT interaction energy is -8.40 kcal/mol compared to its interaction with doxorubicin (-7.90kcal/mol). Thus Cu₂TAP can be considered as an anticancer agent and may have OLED applications.