Molecular Docking of Carica Papaya Against Alpha Amylase and the Evaluation of Minerals

ABSTRACT The inhibition of α-amylase, a key enzyme involved in carbohydrate metabolism, has been recognized as an effective strategy in managing hyperglycemia and diabetes. Carica papaya leaves, widely known for their medicinal properties, contain bioactive compounds and essential minerals that may influence α-amylase activity. This study investigates the molecular docking interactions of Carica papaya bioactive compounds against α-amylase while also evaluating the mineral composition of the leaves and their potential influence on enzyme inhibition. The research aimed to determine the inhibitory potential of Carica papaya leaf constituents against α-amylase through computational docking simulations and mineral analysis. The methodology involved molecular docking studies to evaluate the binding affinities of key phytochemicals, including carpaine, cinnamic acid, and ferulic acid, with α-amylase The results of the mineral composition analysis revealed potassium (269.72 ± 0.02 mg/g) as the highest mineral detected, while zinc (0.06 ± 0.002 mg/g), chloride (0.06 ± 1.73 mg/g), and copper (0.04 ± 0.015 mg/g) were the lowest. Molecular docking analysis showed that carpaine exhibited the highest binding affinity for α-amylase with a docking score of -8.8 kcal/mol, suggesting strong enzyme inhibition. In contrast, cinnamic acid and ferulic acid demonstrated the lowest docking scores at -6.0 kcal/mol, indicating relatively weaker interactions with the enzyme. The combined effects of bioactive compounds and mineral constituents suggest a potential modulatory role of Carica papaya leaves on α-amylase activity. In conclusion, this study provides insights into the molecular interactions between Carica papaya phytochemicals and α-amylase, supporting the potential of the plant as a natural source for α-amylase inhibitors. The significant presence of potassium may contribute to metabolic processes influencing enzyme activity, further justifying the antidiabetic relevance of Carica papaya leaves.