Synthesis and Characterization of Ni(II) and Zn(II) Porphyrin Complexes: In Vitro and In Silico Evaluation of Anti-Diabetic Potential via ADMET, Molecular Docking, and Dynamics Simulations

Abstract

In this study, we investigated the effect of porphyrins as inhibitors of α-amylase, a key enzyme in carbohydrate digestion, with the aim of improving blood glucose control in diabetic patients. Four porphyrin-derived compounds (P1–P4) were tested, and the results showed that compound P4 was the most effective in inhibiting α-amylase, recording the lowest IC50 value (0.004 µg/mL). Compound P2 also demonstrated strong inhibitory activity (IC50 = 0.016 µg/mL), while the other compounds were less effective. We also used quantum chemical calculations (DFT) to study the properties of these compounds, revealing that NiPPH₂ and ZnTPPH₂ have chemical characteristics that support their biological activity. Additionally, molecular docking simulations were conducted to better understand the interactions between the compounds and the α-amylase enzyme. The results suggest that porphyrins, especially compounds P4 and P2, have great potential in inhibiting α-amylase, which could help improve blood sugar control. Further studies are recommended to assess the toxicity, metabolism, and clinical efficacy of these compounds.