A new series of bioactive Mo(V)2O2S2-based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities

This paper deals with the synthesis, characterization, and studies of biological properties of a series of 5 coor-dination compounds based on binuclear core [Mo(V)2O2S2]2+ with thiosemicarbazones ligands bearing different substituents on the R1 position of the ligand. The complexes are first studied using MALDI-TOF mass spec-trometry and NMR spectroscopy to determine their structures in solution in relation to single-crystal X-Ray diffraction data. In a second part, the antifungal and antioxidative activities are explored and the high potential of these coordination compounds compared to the uncoordinated ligands is demonstrated for these properties. Finally, DFT calculation provides important support to the solution studies by identifying the most stable isomers in each [Mo2O2S2]2+/Ligand system, while the determination of HUMO and LUMO levels is performed to explain the antioxidative properties of these systems.

Automated summary

This paper presents the synthesis, characterization, and biological properties studies of a series of 5 coordination compounds based on binuclear core [Mo(V)2O2S2]2+ with thiosemicarbazones ligands bearing different substituents. The structures of the complexes in solution are determined using MALDI-TOF mass spectrometry and NMR spectroscopy, and compared to single-crystal X-Ray diffraction data. The antifungal and antioxidative activities are explored and the coordination compounds show higher potential compared to the uncoordinated ligands. DFT calculation provides support to the solution studies and explains the antioxidative properties of these systems by determining the most stable isomers and HUMO and LUMO levels.