Synthesis, characterization, DNA interaction, antimicrobial activity, DFT analysis and molecular docking studies of copper(II) complex with triazine and neocuproine

•The [Cu (Neocup)(Triazine)H2O](NO3)2 complex has been synthesized.•The complex intercalates into the base pair of DNA.•The antimicrobial activities of bacteria and fungi are observed for the complex.•The complex has excellent anticancer activity against HepG2. In this paper, a new copper (II) complex with neocuproine and triazine has been synthesized and characterised. In the complex [Cu (Neocup)(Triazine)H2O](NO3)2 (where neocup=2,9-dimethyl-1;10-phenanthroline,Triazine=3-(2-pyridyl)5,6-diphenyl-1.2,4-triazine) is characterized by using UV Spectra, FT-IR, EPR, and thermal analyses. UV spectra, fluorescence spectra, and cyclic voltammetry techniques were used to determine the binding mechanism of the Cu (II) complex with calf thymus DNA (CT-DNA). The stability of the prepared Cu (II) complex has been evaluated through the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gab. In addition, the molecular docking studies were indicating the Cu (II) complex into the base pairs of CT-DNA. Furthermore, the Cu (II) complex was exposed to human liver cancer cell in vitro cytotoxicity assays, using the MTT assay, one can assess cellular metabolic activity as a sign of cell viability, proliferation, and cytotoxicity. The resultant complex shows potent cytotoxic behaviour against human cell lines (HepG2). The IC50 and R2 values of an optimized complex of Cu (II) complexes are noted as 60.81 µg/ml, 19.19 µg/ml and 0.991%, 0.789% respectively. The results revealed that copper complex [Cu(Neocup)(Triazine) H2O](NO3)2 showed high potent cytotoxicity effects against human cell line (HepG2) than [Cu(phen)(tryp)I]. The complex has been implied for antibacterial properties against the staphylococcusaureus (Gram-negative (+Ve)) and the klebsiella pneumonia, Escherichia coli (Gram-negative (-Ve)) bacterial strains and the antifungal activity against C.albicanspecies, respectively. The optimized results revealed that the Cu (II) complex exhibits excellent antibacterial and antifungal activity. [Display omitted]