Synthesis, physicochemical, thermal, and XRD/HSA interactions of mixed [Cu(Bipy)(Dipn)](X)2 complexes: DNA binding and molecular docking evaluation

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Abstract
Two water-soluble dicationic complexes, [Cu(bipy)(dipn)](BF4)2 (1) and [Cu(bipy)(dipn)](NO3)2 (2) (bipy = 2.2-bipyridine and dipn = dipropylenetriamine), were synthesized in high yields. The desired complexes were characterized by CHN-EA, UV–Vis, SEM, EDS, FT-IR, TGA, and XRD. The single-crystal XRD of [Cu(bipy)(dipn)](BF4)2 reflected that Cu(II) complex is formed in a distorted square pyramid configuration. The Hirshfeld surface analysis (HSA) confirmed more powerful atom–atom interaction, the hydrogen bonding in H…F, supporting the outcome of XRD. The influences of the CT-DNA/complexes were gathered by viscosity, CV, and electronic absorption measurements. The estimated binding constants (Kb) for 1 and 2 were 4.5 × 104 and 3.4 × 104 M−1, respectively. Complex 2 revealed slightly poorer DNA binding capability than 1. Eventually, the molecular docking of [Cu(bipy)(dipn)]+2 species was evaluated and demonstrated employing 1BNA-DNA segment. Graphical Abstract

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