The need for precise modulation of blood concentrations of pharmaceutical molecule, especially for high-risk drugs like Methotrexate (MTX), is underscored by the significant impact of individual variations on treatment efficacy. Achieving selective recognition of pharmaceutical molecules within the complex biological environment is a substantial challenge. To tackle this, we propose a synergistic atomic-molecular docking strategy that utilizes a hybrid-dual single-atom Fe1-Zn1 on a TiO2 photoelectrode to selectively bind to the carboxyl and aminopyrimidine groups of MTX respectively. By integrating this Fe