20.500.12556/RUL-168572 Dinuclear gallium(III) complex with 1,3-propanediamine-N, N'-diacetate structural characterization, antimicrobial activity, and DNA/BSA interactions In this study, a tetradentate 1,3-propanediamine-N,N′-diacetate (1,3-pdda$^{2−}$) was utilized for the synthesis of a dinuclear gallium(III) complex, uns-cis-[Ga(1,3-pdda)(µ-OH)]$_2\cdot$2H$_2$O (1). Complex 1 was characterized using IR and NMR ($^1$H and $^{13}$C) spectroscopy, and its crystal structure was determined by single-crystal X-ray diffraction analysis. Both Ga(III) ions in Complex 1 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 ($^1$H and $^{13}$C) 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 1 was evaluated alongside previously synthesized gallium(III) complexes, Na[Ga(1,3-pdta)]·3H$_2$O (2) and Ba[Ga(1,3-pndta)]2·3H$_2$O (3), with 1,3-pdta$^{4−}$ (1,3-propanediamine-N,N,N′,N′-tetraacetate) and 1,3-pndta$^{4−}$ ((±)-1,3-pentanediamine-N,N,N′,N′-tetraacetate), respectively. Among all the tested microbial species, the gallium(III) complexes have shown selective activity against Pseudomonas aeruginosa PAO1 strain and were able to reduce pyocyanin production by 40–43% in the clinical isolate BK25H of this bacterium. Moreover, Complexes 1–3 can modulate the quinolone-mediated quorum sensing system in P. aeruginosa 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 1 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 1 binds strongly to the Site I on BSA, with weaker interactions at the Site II. While spectrofluorimetric studies showed that Complex 1 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. aminocarboxylate ligand antimicrobial activity DNA/BSA interactions gallium(III) complexes structural characterization aminokarboksilatni ligand protimikrobna aktivnost interakcije DNA/BSA galijevi(III) kompleksi strukturna karakterizacija true false true Angleški jezik Slovenski jezik Članek v reviji 2025-04-17 12:57:34 2025-04-17 12:57:35 2025-04-18 04:34:12 0000-00-00 00:00:00 2025 0 0 25 str. Vol. 2025, art. 8097589 14 Apr. 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 546.681:547.466 1565-3633 10.1155/bca/8097589 233126403 RAZ_Pantovic_Bojana_V._2025.pdf RAZ_Pantovic_Bojana_V._2025.pdf 1 BF2CCD0B04AD34A757342FCD39776E56 684d5aa0e934d8f694f68f4367bf99ad8b84e4f37d4b20ddda106b6a369dee78 7ab7afbb-1b7c-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=209150 https://onlinelibrary.wiley.com/doi/10.1155/bca/8097589 1 a4d28948-1b79-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=209053 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0