MOLECULAR MIMICRY AND METABOLIC SABOTAGE: THE ARCHITECTURE O ANTIVITAMINS IN NEXT-GENERATION ONCOLOGY AND ANTIMICROBIAL THERAPEUTICS

Modern pharmacology faces a critical bottleneck due to the metabolic plasticity of malignant tumors and the compounding crisis of antimicrobial resistance. Antivitamins—structural analogues of natural vitamins that decisively execute competitive inhibition—represent a revolutionary paradigm shift in targeted chemotherapy and precision medicine. This study utilizes a high-resolution computational screening framework combining molecular docking, molecular dynamics simulations, and in vitro enzymatic kinetic assays to evaluate the inhibitory profiles of structural antagonists against Thiamine, Folate, and Pyridoxine. Structurally modified antivitamins exhibited up to a fourteen-fold higher binding affinity to targeted microbial and oncogenic biocatalysts compared to endogenous ligands. Specifically, a novel thiamine antagonist, secondary methoxy-thiamine, successfully induced metabolic catastrophe and arrested cellular proliferation by completely shutting down the pyruvate dehydrogenase complex. The strategic optimization of antivitamins successfully bypasses established drug resistance pathways, offering a pristine, structurally insulated methodology for the selective metabolic eradication of pathological entities.