Structurally diverse heterobimetallic Pb(II)-Salen complexes mechanistic notion of cytotoxic activity against neuroblastoma cancer cell: Synthesis, characterization, protein-ligand interaction profiler, and intuitions from DFT

In this work, two new heterobimetallic Pb(II) complexes, namely [Zn(L-1)(eta(1)-NCS)Pb(eta(1)-SCN)] (1) and [Cd(L-2) (eta(1)-NCS)Pb(eta(1)-SCN)]n (2) integrated from Salen ligands (L-1/L-2) in the presence of NaSCN. The title compounds were characterized with microanalytical, spectroscopic techniques, and SC-XRD. SC-XRD divulges a deprotonated form of ligands trapped by M(II) ions into the N2O2 compartment (M = Zn/Cd), whereas more compelling Pb(II) ions outer O-4 cavities. The tethering thiocyanate linkers formed the discrete (1) and the 1D polymer (2). We accomplished the DFT using B3LYP, HF, and M062X with Lanl2dz level basis sets to delineate Frontier molecular orbital (FMO), the complex biological activity, and the Global chemical parameters. Molecular docking (MD) finds the plausible binding mechanism by implanting the complexes into the active site of crystal systems of the BRCT repeat region from the breast cancer-associated protein, VEGFR kinase liver cancer protein, and an allosteric Eya2 lung cancer protein. Polar and hydrophobic exchanges, pi-pi interaction, hydrogen bonds, and Bromine are the essential binding process. Protein-Ligand Interaction Profiler (PLIP) examined the interaction of the protein with complex 1. We consider the mechanistic perception of cytotoxic action, apoptosis cancer cell death via intracellular reactive oxygen species (ROS) generation, and mitochondrial membrane potential (MMP) of apoptotic cells with SH-SY5Y human neuroblastoma cancer cells. The enhanced ROS generation and mitochondrial depolarization in SH-SY5Y cells indicate apoptosis in these cells. We explain the Western blot activated caspase-3 in lysates of SH-SY5Y cells for the apoptotic pathway, exploring the induction of apoptotic pathways via 1 and 2 in neuroblastoma cells.