A new polymeric copper(II)–maleato complex, used as a dicarboxylate ligand, was synthesized {Na2[Cu(C4H2O4)2]·2H2O}n (1). The resulting complex was characterized by elemental analysis, infrared and UV–visible spectroscopy, and X-ray crystallography. Spectroscopic data indicate that the maleato ion coordinates in a chelating bidentate mode, creating a distorted square planar coordination environment around Cu(II). X-ray crystallography confirmed the formulation (1) and revealed that the central Cu(II) ion is in a distorted square planar. The maleato ion acts as a bidentate chelator, coordinating through two carboxylate oxygens to form a stable four-membered ring. This study extends our understanding of the coordination behavior of π-conjugated dicarboxylic acids with transition-metal ions. Molecular docking studies demonstrated that the polymeric copper(II)–maleic acid complex exhibited strong binding affinity toward B-DNA (1BNA), with a binding energy of – 10.2 kcal/mol and multiple stable hydrogen bond interactions. The molecular docking results demonstrated that the polymeric copper(II) complex with maleic acid forms conventional hydrogen bonds with B-DNA. Specifically, interactions were observed with guanine and cytosine bases: the O2 atom of cytosine (DC21), the O4′ atom of guanine (DG24), and the hydrogen atoms of guanine residues DG2, DG4, and DG22. The hydrogen bond distances (2.10–2.89 Å) confirm the stability of these interactions. Moreover, several of these interactions are located within or near the minor groove of DNA, indicating a groove-binding mode. In addition, the complex exhibits an intramolecular hydrogen bond that stabilizes its conformation during binding.
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