Binding and Photocleavage Studies of Ru (II) Polypyridyl Complexes with DNA: An <i>In Silico</i> and Antibacterial activity
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The global crisis of bacterial infections, search for an effective antibacterial is of utmost clinical significance. Experimental and computational approaches used to study the DNA binding of [Ru(A)<sub>2</sub>L] (ClO<sub>4</sub>)<sub>2</sub>.2H<sub>2</sub>O, where A=ancillary ligand; phen=1, 10 Phenanthroline (1), dmp=4,4’-dimethyl-1,10 -orthophenanthroline (2), bpy = bipyridyl (3) & dmb=4, 4’-dimethyl 2, 2’- bipyridine (4), Lis a novel intercalator ligand MPPIP=(2-(1-(2-methoxyphenyl)-1H-pyrazol-4-yl)-1H-imidazo [4,5-f][1,10]Phenanthroline) and their antibacterial activity. The synthesized complexes and their DNA affinity studies were executed by absorption, emission, and viscosity techniques to show binding via intercalation. The intrinsic binding constant, K<sub>b</sub> indicates that the simple ancillary ligands (phen and bpy) are more robust binding. The 3D Conformational analysis shows slight distortion from octahedron geometry. The molecular descriptors calculated from the frontier molecular orbital energy gap, ΔE point that the complex of phen show higher binding with DNA. Further analysis of the molecular attributes show that the pyrazole ring of the intercalator Ligand is significant for DNA binding. Furthermore, the molecular docking studies of the Ru (II)-MPPIP complexes with DNA exhibit an inclination towards Guanine-rich sites by the Nitrogen of the pyrazole ring. Biological investigations establish that all the complexes were active against <i>S. aureus</i> and <i>E. coli</i>.
