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Design, Synthesis, Theoretical, Spectroscopic and Molecular Docking Studies of
Ruthenium and Zinc Complexes and their Antimycobacterial Study

The six mononuclear complexes of ruthenium and zinc viz. [Ru(bpy)2(HL1)]Cl (ML1),
[Ru(bpy)2(HL2)]Cl (ML2), [Ru(bpy)2(HL3)]Cl (ML3), [ZnCl(H2O)HL1]Cl (ML4), [ZnCl(H2O)HL2]Cl
(ML5), [ZnCl(H2O)HL3]Cl (ML6); bpy = 2,2′-bipyridyl, HL = substituted thiosemicarbazone: HL1 =
Cl, HL2 = OCH3, HL3 = OCH2Ph) were synthesized and characterized by elemental analysis, IR, 1H
and 13C NMR, UV-Vis and ESI-MS spectroscopy techniques. The gas phase geometries of all the
complexes have been optimized by density functional theory (DFT). The antimycobacterial activity of
all the compounds was performed initially at 100 μM concentration, followed by MIC determination
studies with compounds, which showed 90% reduction in fluorescence intensity. In addition, molecular
docking analysis was performed to know the interactions between complexes and their probable binding
sites in penicillin binding protein (PBP2). The 90% reduction in fluorescence intensity of the
mycobacterial cultures were observed with HL2, HL3 and ML3. The MIC determination study showed
good inhibition of ML3 and HL3 treated cultures even at 25 μM concentration. The potential activity
shown by HL3 and ML3 cultures shows to be promising compounds, which may be further optimized
for improved antimycobacterial activity. Electronic properties and various reactivity descriptors have
been determined theoretically and an attempt has been perform to establish the correlation between
biological activity and these parameters for the concerned metal complexes.