Organyltellurium(IV) Complexes Derived from a Hydroxymethylfurfural Schiff Base: Synthesis, Single Crystal XRD, Structural, and Computational Characterization with Preliminary Biological Assessment

Growing drug resistance has prompted continued interest in new chemical scaffolds with biological potential. Herein, we report a series of organyltellurium(IV) complexes, <b>HMeF4AP(TeCl₄)</b>, <b>HMeF4AP(R₁TeCl₃)</b>, and <b>HMeF4AP(R₂TeCl₂)</b>, based on an underexplored Schiff base ligand (<b>HMeF4AP</b>) derived from 5-hydroxymethylfurfural and 4-aminophenol, obtained in 68-84% yields. The ligand structure was confirmed by single-crystal X-ray diffraction, revealing a monoclinic system and bidentate (NO) coordination, while spectroscopic and thermal analyses supported an octahedral geometry around Te(IV). The complexes showed measurable <i>in vitro</i> biological activity; complex <b>4d</b> exhibited the most potent antioxidant activity (IC₅₀ ≈ 2.72 μM), whereas <b>4e</b> and <b>4f</b> displayed strong antimicrobial and antitubercular activity. DFT calculations analyzed electronic properties and structure-activity trends, molecular docking explored microbial target interactions, and ADMET studies confirmed favorable drug-likeness and pharmacokinetic behavior. Overall, these results highlight organyltellurium Schiff base systems as chemically stable bioactive scaffolds, warranting further investigation, and support their relevance for future medicinal chemistry studies.