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All Journal Jurnal Kimia Riset
Silviana, Lilis
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Chemistry

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Molecular Docking and Molecular Dynamics Study of Phlorotannin-Derived Metabolites from Brown Macroalgae (Sargassum sp.) as Potential α-Amylase Inhibitors Asnawi, Aiyi; Silviana, Lilis; Andriansyah, Ivan; Kurnia, Dewi; Febrina, Ellin; Dinata, Deden Indra
Jurnal Kimia Riset Vol. 10 No. 2 (2025): December
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkimris.v10i2.75900

Abstract

Type 2 diabetes mellitus (T2DM) is a widespread global health issue, characterized by insulin resistance and impaired a-amylase activity—an enzyme essential for carbohydrate metabolism. Phenolic compounds derived from brown macroalgae have been identified as potential a-amylase inhibitors and are promising candidates for the development of novel antidiabetic agents. This study aimed to explore the molecular interactions between phlorotannin-derived metabolites from Sargassum sp. and the α-amylase enzyme (PDB ID: 1B2Y) through in silico approaches, including molecular docking and molecular dynamics simulations. Molecular docking was performed using AutoDock 4.2, followed by molecular dynamics (MD) simulations using GROMACS to assess the stability of the ligand–enzyme complexes. The results revealed that dieckol (S06) and 6,6′-bieckol (S07) showed the strongest binding affinity with a docking score of -9.57 and -8.95 kcal/mol, respectively and the most favorable binding free energy (ΔTOTAL -56.87 kcal/mol), suggesting its strong potential for stable interaction with the enzyme. These results highlight the potential of dieckol and 6,6′-bieckol as effective α-amylase inhibitors.
Co-Authors Aiyi Asnawi Andriansyah, Ivan Deden Indra Dinata, Deden Indra Dewi Kurnia Ellin Febrina