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  4. Volume 21, Issue 17
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Volume 21, Issue 17
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

Abstract

Background

Optimal glycemic control is crucial in type 2 diabetes treatment, with α-glucosidase inhibitors emerging as promising candidates. Avenanthramides, compounds found in oats, exhibit therapeutic potential, but their efficacy as α-glucosidase inhibitors requires thorough evaluation.

Objective

This study investigates the potential of avenanthramides and their derivatives as inhibitors of α-glucosidase for the treatment of type 2 diabetes through comprehensive computational analysis.

Methods

Structure-Based Virtual Screening of 3543 avenanthramides and their analog compounds was conducted using FlexX. The top 30 ranked compounds were subjected to visual inspection of their binding mode within the α-glucosidase binding site to eliminate false positives. The top-ranked molecule was subjected to dynamic simulation and ADMET prediction.

Results

The results revealed that 1634 compounds were found to exhibit a greater α-glucosidase inhibitory potency than miglitol, the reference molecule. Compound exhibited superior α-glucosidase inhibitory potency with a binding energy of -45.7786 kJ/mol compared to miglitol, which had a binding energy of -26.5186 kJ/mol. was predicted to occupy the entire binding site with an optimized number of hydrogen bonds and hydrophobic interactions. Molecular dynamics simulations demonstrated that had a lower average RMSD (0.15 ± 0.01 nm) compared to miglitol (0.16 ± 0.01 nm), indicating superior stability within the α-glucosidase binding site. exhibited favorable drug-like properties, suggesting its potential as a lead compound for further development in type 2 diabetes treatment.

Conclusion

These findings highlight 's potential for diabetes treatment and pave the way for future experimental investigations. The computational approach utilized offers valuable insights into the inhibitory potential of avenanthramides, providing a foundation for further drug development for type 2 diabetes.

© 2024 Bentham Science Publishers
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2025-06-17

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/content/journals/lddd/10.2174/0115701808306787240709073814
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Exploring the Potential of Avenanthramides and their Analogues as α-Glucosidase Inhibitors for Type 2 Diabetes Treatment Utilizing Virtual Screening, Molecular Dynamics, and Drug-likeness Predictions
Letters in Drug Design & Discovery 21, 3858 (2024); https://doi.org/10.2174/0115701808306787240709073814
/content/journals/lddd/10.2174/0115701808306787240709073814
/content/journals/lddd/10.2174/0115701808306787240709073814
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  • Article Type:     Research Article
Keyword(s): ADMET; avenanthramides; molecular docking; molecular dynamics; type 2 diabetes; α-glucosidase

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