<![CDATA[Diabetes mellitus is a prevalent metabolic disorder requiring effective and safe therapeutic approaches. Natural compounds have gained attention as potential alternatives to synthetic drugs such as acarbose, which may cause adverse effects. This study aimed to evaluate the antidiabetic potential of secondary metabolites from Annona muricata leaves as α-amylase inhibitors using an in-silico approach. Molecular docking (PyRx), molecular dynamics simulation (Desmond, 100 ns), and ADMET prediction were performed to assess binding affinity, stability, and drug-likeness properties. Among the tested compounds, three lead compounds exhibited the strongest binding affinity: coclaurine (-9.25 kcal/mol), (+)(-) Xylopine (-8.94 kcal/mol), and annomuricine (-8.82 kcal/mol) compared to acarbose (-4.95 kcal/mol). Molecular dynamics analysis demonstrated annomuricine was the most stable interaction with key catalytic residues (Asp197, Glu233, and Asp300). Additionally,annomuricine satisfied Lipinski’s Rule of Five and showed favorable pharmacokinetic profiles, although it interacted with CYP enzymes. In conclusion, annomuricine demonstrates strong potential as a natural α-amylase inhibitor and may serve as a promising candidate for antidiabetic drug development. However, further in vitro and in vivo studies are required to validate these findings.]]>
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