Dinuclear Gallium(III) Complex With 1,3‐Propanediamine‐ <i>N,N′</i> ‐Diacetate: Structural Characterization, Antimicrobial Activity, and DNA/BSA Interactions

In this study, a tetradentate 1,3-propanediamine-<i>N,N'-</i>diacetate (1,3-pdda^2-) was utilized for the synthesis of a dinuclear gallium(III) complex, uns-<i>cis</i>-[Ga(1,3-pdda)(<i>µ</i>-OH)]₂ ^.2H₂O (<b>1</b>). Complex <b>1</b> was characterized using IR and NMR (¹H and ¹³C) spectroscopy, and its crystal structure was determined by single-crystal X-ray diffraction analysis. Both Ga(III) ions in Complex <b>1</b> exhibit octahedral geometry, with each ion coordinated by two nitrogen and two oxygen atoms from the 1,3-pdda^2- ligand, as well as two oxygen atoms from the bridging hydroxyl groups. IR and NMR (¹H and ¹³C) spectra were simulated using DFT methods, showing a high degree of correlation with experimental data. Hirshfeld surface analysis provided insights into intermolecular interactions, with H⋯O and H⋯H interactions contributing significantly to the crystal stability. The antimicrobial potential of Complex <b>1</b> was evaluated alongside previously synthesized gallium(III) complexes, Na[Ga(1,3-pdta)]·3H₂O (<b>2</b>) and Ba[Ga(1,3-pndta)]₂·3H₂O (<b>3</b>), with 1,3-pdta^4- (1,3-propanediamine-<i>N,N,N',N'</i>-tetraacetate) and 1,3-pndta^4- ((±)-1,3-pentanediamine-<i>N,N,N',N'</i>-tetraacetate), respectively. Among all the tested microbial species, the gallium(III) complexes have shown selective activity against <i>Pseudomonas aeruginosa</i> PAO1 strain and were able to reduce pyocyanin production by 40-43% in the clinical isolate BK25H of this bacterium. Moreover, Complexes <b>1</b>-<b>3</b> can modulate the quinolone-mediated quorum sensing system in <i>P. aeruginosa</i> PAO1. Interaction studies with calf thymus DNA (ct-DNA) and bovine serum albumin (BSA) were conducted to evaluate the binding affinity and mode of interaction of Complex <b>1</b> with key biomolecules, aiming to assess its potential for transport via serum proteins and its safety profile in terms of DNA interactions. Spectrofluorimetric experiments and molecular docking revealed that Complex <b>1</b> binds strongly to the Site I on BSA, with weaker interactions at the Site II. While spectrofluorimetric studies showed that Complex <b>1</b> has a slight affinity for minor groove binding or intercalation to ct-DNA, docking studies suggested some minor groove binding, especially in larger DNA sequences, with enhanced stabilization in 10-bp-DNA through hydrogen and carbon bonds.