Perception into hypoxia selectivity and electronic features of symmetrically substituted bisthiosemicarbazone ligands and their copper complexes: DFT and QM/MM docking

Abstract

Bisthiosemicarbazone ligands and copper complexes, a promising class of molecules for imaging, have been studied by DFT/MO6 theory with NBO analysis to reveal strong delocalization. To shed light into the aspects of hypoxia selectivity of complexes was inferred from binding of copper complexes with HIF-1α by QM/MM docking. The affinity of copper complexes cross-validated by force filed analysis.