Nickel(II) Complex of 4‐Hydroxy‐6‐methyl‐2(1 <i>H</i> )‐pyridinone: Experimental Characterization, DFT Insights, and Evaluation of Antimicrobial, Antioxidant, and Anti‐Inflammatory Activities

ABSTRACT A nanostructured Ni(II) coordination complex, [NiC 26 H 28 N 6 O 8 S 2 ] was synthesized via a microwave‐assisted route using 4‐hydroxy‐6‐methyl‐2(1 H )‐pyridinone and thiocyanate ligands. The complex was characterized by elemental analysis, molar conductance, magnetic susceptibility, UV–vis, ESI‐MS, FT‐IR spectroscopy, cyclic voltammetry (CV), powder x‐ray diffraction (PXRD), and scanning electron microscopy (SEM). Spectroscopic and magnetic data confirmed an octahedral geometry, while PXRD and SEM analyses revealed spherical nanocrystallinity with an average particle size of ∼41 nm, consistent with density functional theory (DFT) calculations. The Ni(II) complex exhibited significantly enhanced antimicrobial activity compared to the free ligand, with IC 50 values of 40 µg/mL against Staphylococcus aureus , 46 µg/mL against Bacillus subtilis , and 38 µg/mL against Aspergillus flavus . Molecular docking studies demonstrated strong binding affinity toward S. aureus (–10.02 kcal/mol), supporting the experimental findings. The complex also showed improved antioxidant activity (DPPH IC 50 = 168.24 µg/mL) and dose‐dependent anti‐inflammatory effects comparable to aceclofenac. In silico ADMET profiling was performed to assess the pharmacological potential. Overall, these findings highlight the multifunctional therapeutic potential of the synthesized Ni(II) complex.