Synthesis, physicochemical, thermal, and XRD/HSA interactions of mixed [Cu(Bipy)(Dipn)](X)<sub>2</sub> complexes: DNA binding and molecular docking evaluation
Nabil Al‐Zaqri, Kifah S. M. Salih, Firas F. Awwadi, Ali Alsalme, Fahad A. Alharthi, Amjad Alsyahi, Anas Al Ali, A. Zarrouk, Meshari M. Aljohani, Ahmed Chetouni, Ismail Warad
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.