A comprehensive study on synthesis and crystal structures of cu(II) and ni (II) complexes: In vitro and in silico evaluation of biomolecular interactions, antiproliferative activities and molecular docking

Abstract

Cu(II) and Ni(II) complexes, [Cu(NNN) 2 ](NO 3 ) 2 ( 1 ) and [Ni(NNN) 2 ](NO 3 ) 2 ( 2 ) (NNN-donor ligand: 2,2 ' :6 ' ,2 '' - terpyridine), have been synthesized and characterized by electronic absorption spectroscopy, CHN analysis, FTIR, ESI-MS and X-ray crystallography techniques. Interaction of the complexes 1 and 2 with biomolecules (calf thymus DNA (CT -DNA) and bovine serum albumin (BSA)) has been investigated by electronic absorption and fluorescence spectroscopy. The results show that the complexes 1 and 2 can bind to CT -DNA via a moderate intercalation mode. Moreover, the fluorescence quenching mechanism between the complexes 1 and 2 and BSA is a static quenching process. The antiproliferative activities of the complexes 1 and 2 against human breast cancer (MCF-7) and lung cancer (A549 and H1299) cell lines were investigated. The complex 1 was found to have promising antiproliferative activity in selected cell line, with lower IC 50 values than cisplatin. Molecular docking studies conducted across the complexes 1 and 2 have provided their potential as prospective chemotherapeutic agents against tumors. The complexes 1 and 2 demonstrated spontaneous binding with targets including anaplastic lymphoma kinase (ALK), heat shock protein 90 (Hsp90), epidermal growth factor receptor (EGFR), bovine hemoglobin (BHb), human epidermal growth factor receptor 2 (HER2), and B -DNA. These interactions are primarily driven by van der Waals forces and 7C -7C interactions. Determining binding constants and the multiplicity of binding sites enhances understanding of these molecular interactions.