Synthesis, Biological Evaluation, and Computational Insights of Organyltellurium(IV) Complexes With 5‐Substituted Furan Ligand

ABSTRACT Organyltellurium(IV) complexes have attracted significant attention due to their structural versatility and promising biological applications. In this study, a series of novel organyltellurium(IV) complexes with 5‐substituted furan‐based ligands were designed, synthesized, and evaluated for their antioxidant, antimicrobial, and anti‐inflammatory properties. The synthesized compounds were characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1 H‐NMR, 13 C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction and thermal analyses which states that the bidentate Schiff base ligand (MeF4AP) coordinated via oxygen and nitrogen atom with tellurium giving hexa‐coordinated tellurium(IV) complexes. In silico studies, including molecular docking, density functional theory (DFT) calculations, MESP and ADME profiling provided insights into their stability, electronic properties, and pharmacokinetic potential. The DPPH and BSA assays revealed that complexes 3c (IC₅₀ = 4.95 ± 0.02 μM), 3b (IC₅₀ = 7.12 ± 0.07 μM and 3f (IC₅₀ = 4.14 ± 0.11 μM) exhibited the highest antioxidant and anti‐inflammatory activity compared to the ligand. Notably, complex 3b exhibited MIC of 0.20 mg/mL against Candida albicans nearly twice as potent as the standard drug griseofulvin (MIC = 0.50 mg/mL). The FMO studies supports the more bioactivity of complexes as compared to Schiff base. MESP of the compounds displayed their most reactive regions. The strong correlation between computational predictions and in vitro results highlights the potential of these organyltellurium(IV) complexes as multifunctional therapeutic candidates and pave the way for further exploration of their biomedical applications.