Characterization, DFT Calculations, Antioxidant, Antibacterial and Molecular Docking on Some New Mixed Ligand Metal Complexes of 2-thioxocytosine-5-carbonitrile in Presence of Moxifloxacin

Cr3+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ ions formed new stable complexes with 2-thioxocytosine-5-carbonitrile (L) and moxifloxacin (MOX).The structures of the chelates were characterized by elemental microanalysis (C.H.N.), molar conductivity, magnetic susceptibility measurements (μeff), spectroscopic techniques (FT-IR, UV-vis and 1H-NMR), XRD and TG-DTG techniques. According to the FT-IR data, L acts as a bidentate through two nitrogen's of cyano and amino, also, MOX reacted with metal ions through oxygens of the carboxylate and pyridone groups. In view of molar conductivity, magnetic and electronic absorption spectra data, the complexes were suggested as an octahedral geometry and electrolytes in nature. TG-DTG analyses were used to investigate the nature of water molecules, and the kinetic parameters of the thermal decomposition steps were calculated. XRD analysis was conducted to identify crystalline or amorphous nature and determine the average crystallite size (Cs). DFT calculations were used to investigate proposal geometry of L, MOX and their metal chelates. Antioxidant activity for L, MOX and their metal chelates was evaluated using the DPPH• radical scavenging assay. The molecular docking results showed that the chelates possess favorable stabilization scores and the data revealed that Fe3+ complex exhibited the most favorable docking score. Finally, the in vitro antibacterial activity of our compounds was evaluated.