Journal of Advanced Biomedical Sciences
JABS
Sat, Aug 8, 2026
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Volume 16, Issue 3 (7-2026)
J Adv Biomed Sci. 2026, 16(3): 251-264 |
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Keshtmand M, Sadeghi M. Identification of Alkaloid-Derived α-Glucosidase Inhibitors for Diabetes Management: An In Silico Approach. J Adv Biomed Sci. 2026; 16 (3) :251-264
URL: http://jabs.fums.ac.ir/article-1-3216-en.html
URL: http://jabs.fums.ac.ir/article-1-3216-en.html
1- Department of Biochemistry, Sa.C., Islamic Azad University, Sanandaj, Iran
2- Department of Biochemistry, Sa.C., Islamic Azad University, Sanandaj, Iran ,ms.biochemistry2015@gmail.com
2- Department of Biochemistry, Sa.C., Islamic Azad University, Sanandaj, Iran ,
Abstract: (80 Views)
Background & Objectives: Alkaloids constitute a structurally diverse class of naturally occurring compounds with a wide range of pharmacological activities. One of the principal mechanisms through which alkaloids may contribute to the management of diabetes mellitus (DM) is the inhibition of α-glucosidase. Despite their considerable therapeutic potential, the molecular interactions between alkaloids and α-glucosidase remain insufficiently characterized and warrant comprehensive investigation. Therefore, this study aimed to identify potential alkaloid-derived α-glucosidase inhibitors using an in silico approach for the management of DM.
Materials & Methods: An initial computational screening of 15 alkaloid ligands excluded cepharanthine because of predicted mutagenicity and immunotoxicity, whereas tetrandrine and fangchinoline were excluded because they failed to satisfy drug-likeness criteria. The remaining 12 compounds were subsequently subjected to molecular docking against α-glucosidase.
Results: Scopolamine exhibited the most favorable docking score (-6.91 kcal/mol), outperforming acarbose, the reference inhibitor (-6.87 kcal/mol). In the α-glucosidase and scopolamine complex, Arg699 and Glu301 participated in hydrogen bond and Pi anion interactions, respectively. Secondary structure analysis further revealed scopolamine induced conformational alterations in α-glucosidase, characterized by an increase in α-helix content and a reduction in β-sheet content, changes that were consistent with its predicted inhibitory activity.
Conclusion: These findings suggest that scopolamine is a promising candidate α-glucosidase inhibitor. Nevertheless, further in vitro and in vivo studies are required to validate its antidiabetic potential and determine its therapeutic value for controlling postprandial hyperglycemia in DM.
Materials & Methods: An initial computational screening of 15 alkaloid ligands excluded cepharanthine because of predicted mutagenicity and immunotoxicity, whereas tetrandrine and fangchinoline were excluded because they failed to satisfy drug-likeness criteria. The remaining 12 compounds were subsequently subjected to molecular docking against α-glucosidase.
Results: Scopolamine exhibited the most favorable docking score (-6.91 kcal/mol), outperforming acarbose, the reference inhibitor (-6.87 kcal/mol). In the α-glucosidase and scopolamine complex, Arg699 and Glu301 participated in hydrogen bond and Pi anion interactions, respectively. Secondary structure analysis further revealed scopolamine induced conformational alterations in α-glucosidase, characterized by an increase in α-helix content and a reduction in β-sheet content, changes that were consistent with its predicted inhibitory activity.
Conclusion: These findings suggest that scopolamine is a promising candidate α-glucosidase inhibitor. Nevertheless, further in vitro and in vivo studies are required to validate its antidiabetic potential and determine its therapeutic value for controlling postprandial hyperglycemia in DM.
Type of Study: Research |
Subject:
Biochemistry
Received: 2026/01/29 | Revised: 2026/07/29 | Accepted: 2026/07/14 | Published: 2026/07/1
Received: 2026/01/29 | Revised: 2026/07/29 | Accepted: 2026/07/14 | Published: 2026/07/1
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This work is licensed under a Creative Commons — Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)