Binding and Photocleavage Studies of Ru (II) Polypyridyl Complexes with DNA: An <i>In Silico</i> and Antibacterial activity

The global crisis of bacterial infections, search for an effective antibacterial is utmost clinical significance. Experimental and computational approaches used to study the DNA binding [Ru(A)2L] (ClO4)2.2H2O, 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) their activity. synthesized complexes affinity studies were executed by absorption, emission, viscosity techniques show via intercalation. intrinsic constant, Kb indicates that simple ancillary ligands (phen bpy) are more robust binding. 3D Conformational analysis shows slight distortion from octahedron geometry. molecular descriptors calculated frontier orbital energy gap, ΔE point complex phen higher with DNA. Further attributes pyrazole ring Ligand significant Furthermore, docking Ru (II)-MPPIP exhibit inclination towards Guanine-rich sites Nitrogen ring. Biological investigations establish all active against S. aureus E. coli.