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Application of Ru(II) Polypyridyl complexes in Metallopharmaceuticals and Material science

Sravani Gudikandula, Aruna Kodipaka, Navaneetha Nambigari

Abstract


A series of three mononuclear ruthenium(II) polypyridyl complexes of the type [Ru(A)2qpd] (ClO4)2.2H2O, where qpd = N, N1-(8,9-Quinoxalinediylidene)-1,10-phenanthroline-5,6-diamine and A = (phen = 1,10 Phenanthroline (1), bpy = bipyridyl (2), tbz= 2-(1H-Pyrrol-2-yl)-1H-indole (3), were synthesized and characterized by several spectroscopic studies. The study focuses on DNA binding affinities, structural, nonlinear optical (NLO) properties, and docking interactions (with ds DNA) by both experimental (Biophysical methods – UV Absorption, Fluorescence, quenching, and viscosity) and computational (Density functional theory) methods.

The research shows that binding constant (Kb) values are in the order 1> 2 > 3 for the Ru (II) polypyridyl complexes 1 to 3. The findings suggest that the phen and bpy complex has a stronger ability to bind with DNA than the tbz ligand, highlighting the importance of the auxiliary ligand. For molecular geometry (Ground State) and electronic characteristics using DFT calculations at B3LYP/LanL2DZ level. All complexes show an intense band due to metal to ligand CT band, n →π* transition (HOMO to LUMO gap, Eg). The Eg gap of phen complex is most minor (2.0865 eV) compared to the Intercalator (2.5327eV). Among the three complexes, the phen complex has the most extended Intercalator length 15.8812 Å, and paramount optical properties. Further molecular docking predicted a DNA-binding preference for guanine, indicating a correlation with the experimental binding constant. 


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DOI: http://dx.doi.org/10.13171/mjc02309151751nambigari

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