Organotellurium(IV) complexes of N-methylisatin-o-aminothiophenol Schiff base: Preparation,characterization, DFT,molecular docking studies,antimicrobial and antioxidant activity

The reactions of organotellurium(IV) chlorides (RTeCl₃ and R₂TeCl₂) with Schiff base(NMeIATP) derived by condensation of N-methylisatin with 2-aminothiophenol results in the formation of new organotellurium(IV) complexes (4a-4f) of type RTeCl₂.NMeIATP and R₂TeCl.NMeIATP (where R = 4-Methoxyaryl, 4-Hydroxyaryl and 3-Methy-4-hydroxyaryl; aryl = phenyl). These complexes were characterized by different experimental and spectroscopic techniques like elemental analyses, molar conductance, SEM analysis, FT-IR, DFT calculations, powder X-ray diffraction, mass spectrometry, ¹H NMR, ¹³C NMR, UV–Vis and Thermogravimetric analysis. These spectroscopic studies revealed that ligand acted as monobasic tridentate ligand coordinated with tellurium metal through Carbonyl oxygen, azomethine nitrogen and sulphur atom from the 2-aminothiophenol ring. The molecular geometries of NMeIATP and its organotellurium(IV) complexes(4a-4f) were optimized and quantum mechanical parameters were calculated by using DFT/B3LYP basis sets in Guassian09 program. Based on the spectral results, suitable geometries of the complexes are purposed. Molecular docking studies were carried out to determine the binding energy between NMeIATP and complexes with receptor proteins: S. aureus (3ty7), B. subtilis (5h67) and E. coli (3t88). Antioxidant activity of NMeIATP and organotellurium(IV) complexes were evaluated by DPPH assay. The radical scavenging activity(IC₅₀ value) of complex 4a (IC₅₀ = 59.08 μg/ml) was found to be greater than other compounds. NMeIATP and organotellurium(IV) complexes were tested against different bacteria and fungi. MIC values show that complexes possess better antimicrobial activity than Schiff base (NMeIATP).