Synthesis and exploration of the synergistic antioxidant effect of two α-aminophosphonic acids and their molecular docking investigation

This study aimed to evaluate the antioxidant synergistic effects of two synthesized α-aminophosphonic acids (HAP1 and HAP2). We generated these α-aminophosphonic acids via a modified Irani-Moedritzer reaction using microwave irradiation. Different spectroscopic techniques fully characterized all compounds, including FT-IR, 1H NMR, 31P NMR, and elemental analysis. In this connection, the antioxidant properties of the obtained α-aminophosphonic acids were investigated by the two in vitro assays (ABTS.+ and DPPH). A synergy analysis was performed utilizing the Synergy Finder web tool to investigate potential interactions between the drugs. This tool calculates the theoretical synergy impact (SI) utilizing many models, including the Bliss Independence Model (BIM), the Loewe Additivity Model (Combination Index, CI), and the Highest Single Agent (HSA) Model. A molecular docking study was conducted to explore the potential binding mechanisms and interactions of α-aminophosphonic acids with the critical antioxidant enzymes Superoxide Dismutase (SOD5YTO), Catalase (CAT1DGF), and Glutathione Peroxidase (GPx2P31). The docking results elucidated the chemical pathways that may underlie the experimentally reported synergistic antioxidant effects. The results indicated that the amalgamation of the two α-aminophosphonic acids demonstrated a substantial synergistic antioxidant impact, exceeding their independent activities. The results suggest that combining these chemicals may function as more potent antioxidant agents. This research emphasizes the significance of synergy in antioxidant formulations and offers insights into the potential applications of α-aminophosphonic acids in mitigating oxidative stress.