ArticleFuture medicinal chemistry2025
Organotellurium(IV) complexes disrupt microbes via quantum insights into antioxidant and antimicrobial activity.
Article in Future medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
aimsThis 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. MATERIALS &
methodsThe 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 (
resultsDFT 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
conclusionThe organotellurium(IV) complexes demonstrated significant antioxidant and antimicrobial activities, validated experimentally and theoretically, highlighting their potential as next-generation organometallic therapeutics.
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