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

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 (K_b) 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

Keywords:

• Cu(II) complexes
• dipropylenetriamine
• 2.2-bipyridine
• XRD
• DNA binding

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors appreciate the Deanship of Scientific Research at King Saud University for funding this research work through grant # RG-1440-141.