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2000
Volume 21, Issue 19
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

Abstract

Introduction

A new set of 1,2,4-triazine combined 1, 2, 3-triazole hybrids were designed computationally for predicting anti-diabetic potential. All the derivatives taken for study exhibited excellent anti-diabetic potential with significant IC values.

Methods

The present research includes the development of pharmacophore models, 3D QSAR, virtual screening, molecular docking, and evaluation of models based on certain criteria. The DHRRR_1 showed the best pharmacophore model with a survival score of 5.9937. The 3D QSAR analysis developed a model with the values of R2 = 0.9714 and Q2 = 0.7202. The binding pose and affinity of the most potent compound, 10c, in the active site of α-glucosidase was investigated using molecular docking analysis.

Results

It was observed that compound 10c demonstrated promising binding affinity with a score of -8.078 kcal/mol and exhibited binding interaction with the essential amino acids ASN301 and LEU227. There were five compounds (1-5) that showed significant binding affinity towards the target comprising active amino acids (ASH202, ASP333 and VAL335). The molecular dynamic study showed the stability of ligand-protein binding interactions.

Conclusion

The results of the present investigation can accelerate the optimization and reformation of the latest anti-diabetic agents that target the α-glucosidase.

© 2024 Bentham Science Publishers
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2025-01-08
2025-10-28

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Screening of Novel 1,2,4-triazine Clubbed 1,2,3-triazole Derivatives as α-glucosidase Inhibitors: In Silico Study
Letters in Drug Design & Discovery 21, 4894 (2024); https://doi.org/10.2174/0115701808350303241230081711
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  • Article Type:     Research Article
Keyword(s): Anti-diabetic; atom-based QSAR; docking; glucosidase inhibitors; pharmacophore; triazole

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