Organotellurium(IV) complexes disrupt microbes via quantum insights into antioxidant and antimicrobial activity

This study aimed to synthesize and characterize novel thiophene-based Schiff base organotellurium(IV) complexes and evaluate their antioxidant and antimicrobial potential through combined experimental and computational approaches. The Schiff base ligand (3MTCPT) and its tellurium(IV) complexes (7a–7f) were synthesized and characterized using FT-IR, UV-Vis, NMR, mass spectrometry, SEM-EDAX, and powder-XRD. Computational studies included Density Functional Theory (DFT), molecular docking, molecular dynamics (MD) simulations, pharmacophore modeling, and ADMET predictions. Antioxidant activity was assessed by the DPPH assay, while antimicrobial efficacy was tested against bacterial (E. coli, P. aeruginosa, S. aureus, B. subtilis) and fungal (C. albicans, A. niger) strains. DFT calculations (B3LYP/def2-TZVP) revealed reduced HOMO–LUMO band gaps for the complexes (1.7–2.1 eV) compared with the free ligand (3.47 eV), confirming enhanced reactivity. Complex 7d exhibited strong antioxidant activity (IC₅₀ = 68.56 µg/mL), comparable to ascorbic acid, while complex 7f showed potent antibacterial activity (MIC = 25 µg/mL against E. coli), supported by favorable docking interactions (−151.51 kcal/mol) and MD stability. ADMET analysis predicted favorable pharmacokinetics. The organotellurium(IV) complexes demonstrated significant antioxidant and antimicrobial activities, validated experimentally and theoretically, highlighting their potential as next-generation organometallic therapeutics.