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Rosviena, Nyi Ayu Fayza
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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Molecular docking analysis of flavonoid compounds from gandaria (Bouea macrophlla Griff) as potential alpha-glucosidase inhibitors Azzahrah, Qurrota A’yun; Novelina, Laras; Rosviena, Nyi Ayu Fayza; Saabirah, Ghania Parsa; Adilla, Annisa Rahma; Saeli, Pinka Mustika; Uswatunhasanah, Putri; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 1 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.75

Abstract

Diabetes mellitus represents a significant metabolic disorder with elevated global prevalence, necessitating development of effective antidiabetic therapies. This study investigates flavonoid compounds from gandaria (Bouea macrophylla Griff) as potential α-glucosidase inhibitors through molecular docking analysis. Eight flavonoid compounds were evaluated against human α-glucosidase enzyme (PDB ID: 2QMJ) using AutoDock Tools version 1.5.6. The methodology achieved validation with an RMSD value of 1.98 Å, confirming computational reliability. Lipinski's Rule of Five assessment identified four compounds meeting drug-likeness criteria for analysis. Quercetin demonstrated the strongest binding affinity among tested compounds with a binding energy of -4.72 kcal/mol, compared to the native ligand N-acetylglucosamine at -5.12 kcal/mol. Interaction analysis revealed quercetin formed significant hydrogen bonds with key active site residues including Lys389, Asn393, and Asn417, indicating potential competitive inhibition mechanisms. All flavonoid compounds exhibited consistent binding patterns with Lys389 serving as a critical interaction site. These computational findings establish quercetin as the most promising flavonoid candidate for α-glucosidase inhibition, supporting its potential as a natural antidiabetic agent.
Co-Authors Adilla, Annisa Rahma Anjar Hermadi Saputro Azzahrah, Qurrota A’yun Novelina, Laras Saabirah, Ghania Parsa Saeli, Pinka Mustika Uswatunhasanah, Putri Winni Nur Auli