Organotellurium(IV) complexes derived from thiophene based Schiff base 5-methyl-2-thiophene carboxaldehyde: Synthesis, spectral characterization, thermal analysis potent antimicrobial and antioxidant activities supported by molecular docking, DFT studies and ADMET prediction

• Published in: Inorganic chemistry communications Vol. 157; p. 111332
• Main Authors: Bhardwaj, Anisha, Kumar, Manish, Garg, Sapana, Kumar, Dev
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2023
• Subjects: 5-Methyl-2-thiophene carboxaldehyde; DFT; Molecular docking; p-Aminophenol; Pharmacological activity; 5-Methyl-2-thiophene carboxaldehyde; DFT; Pharmacological activity; p-Aminophenol; Molecular docking
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.111332

[Display omitted] •Six new Organotellurium(IV) complexes of Thiophene based Schiff base were prepared.•The ligand and tellurium (IV) complexes were characterized by elemental analyses SEM, molar conductance and various spectral approach (FT-IR, UV–Vis, Mass, 1H NMR, 13C NMR).•DFT calculations were used for determining optimized geometry of all the complexes and their quantum mechanical parameters.•Protein-ligand interactions were analyzed through molecular docking study with receptor proteins of E. Coli, S. Aureus, C. Albicans.•Studies depicts that these complexes possess better antimicrobial and antibacterial properties as compared to the Schiff base ligand. Keeping in view, the widespread of contagious diseases, we have prepared an important class of organotellurium(IV) complexes to cure these ailments, comprising condensation reaction between 5-methyl-2-thiophene carboxaldehyde and p-aminophenol resulting in the synthesis of 5-methyl-2-thiophene carboxaldehyde p-aminophenol (5MTCPAP) Schiff base, which on further reactions with organotellurium(IV) chlorides (R2TeCl3 and RTeCl2) leads to 6 new hexacoordinated complexes similar to RTeCl3.5MTCPAP and R2TeCl2.5MTCPAP. These complexes were distinguished by numerous experimental and spectral approaches like FT-IR, Mass spectrometry, Powder XRD, DFT calculations, Molar conductance, 1H NMR, 13C NMR, TGA. These spectroscopic data, evidently proves that Schiff base ligand act as bidentate NS chelating agent. def2-SVP and def2-T2VPP is used for optimization and calculation of quantum mechanical parameters of geometries of 5MTCPAP and its Te(IV) complexes. According to the result of spectral studies, complexes tend to have distorted octahedral geometry. Computational studies and pharmacological activities were investigated for ligand and its tellurium(IV) complexes. The molecular docking of complexes executed on the field of action of E. coli (3 t88), S. aureus (4dxd), C. albicans (5fsa) illustrates assuring interactions and recommends decent biological response. DPPH assay was carried out to study the antioxidant study of Schiff base and complexes, taking ascorbic acid as standard. In-vitro pharmacological analysis (antimicrobial as well as antioxidant) designates that the Schiff base ligands upon complexation, exhibits improved biological effectiveness. In-silico ADMET studies were involved to examine therapeutic characteristics of 5MTCPAP and its organotellurium (IV) complexes.