Molecular Dynamics Simulation of Bioactive Compounds from Moringa Oleifera Leaf Powder Extract as Antidiabetic by Inhibiting α-Amylase and α-Glucosidase Enzymes
DOI:
https://doi.org/10.48048/tis.2025.10964Keywords:
Moringa oleifera, Diabetes mellitus, In silico, In vitro, α-amylase, α-glucosidaseAbstract
Diabetes is a chronic disease that has caused around 6.7 million deaths a year or one death every 5 s. Diabetes therapy usually focuses on the insulin hormone. In fact, in addition to regulating carbohydrate metabolism by the insulin hormone, therapy can be done by inhibiting several enzymes such as α-amylase and α-glucosidase in the starch and glycogen metabolism pathway as a source of blood glucose. This study investigates Moringa oleifera leaf powder (MOLP) from different Leaf stalk colors were screened for their inhibitory action of α-amylase and α-glucosidase against type 2 diabetes through molecular docking, molecular dynamics simulation, and in vitro enzyme inhibition. Rutin showed the highest binding affinity among 57 tested compounds. This compound simultaneously binds to the 2 target proteins of α-amylase and α-glucosidase, with higher binding affinity values of –6.752 mol–1 for α-amylase and –8.756 mol–1 for α-glucosidase. The rutin glucosidase revealed to be the most stable molecule with the highest binding free energy through molecular dynamics simulation was MM-GBSA Binding Energy = –33.3645 ± 5.0338 kcal mol–1 and MM-PBSA Binding Energy = 1.8598 ± 5.5359 kcal mol–1, indicating that it could compete with the inhibitor native ligand. The α-glucosidase inhibitory activity of the ethyl acetate extract achieved 81.58% inhibition, while acarbose achieved 84.47%. Rutin has the best potential as an inhibitor of the α-glucosidase enzyme and the stability of its interaction compared to other flavonoid groups, making it a prospective drug candidate for type 2 diabetes.
HIGHLIGHTS
- Fifty-seven compounds from Moringa oleifera leaf powder (MOLP) were screened for α-amylase and α-glucosidase inhibitory activity using molecular docking and dynamics simulation.
- Rutin exhibited the highest dual inhibitory potential against both α-amylase and α-glucosidase enzymes.
- Binding affinity of rutin surpassed that of the control inhibitor acarbose in molecular docking studies.
- Molecular dynamics simulation confirmed the stability of rutin–enzyme complexes, particularly with α-glucosidase.
- Ethyl acetate extract of oleifera demonstrated high α-glucosidase inhibitory activity (81.58%), close to acarbose (84.47%).
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