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Integrated theoretical study of the inhibitory activity of (E)-3-(2-benzylidenehydrazinyl)-5,6-diphenyl-1,2,4-triazine derivatives on α-Glucosidase

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Author Affiliations

  • 1Laboratory of Physical Chemistry-Materials and Molecular Modelling (LPC3M), Unit of Theoretical Chemistry and Molecular Modelling (UTC2M), University of Abomey-Calavi (UAC)/Benin
  • 2Laboratory of Physical Chemistry-Materials and Molecular Modelling (LPC3M), Unit of Theoretical Chemistry and Molecular Modelling (UTC2M), University of Abomey-Calavi (UAC)/Benin
  • 3Laboratory of Physical Chemistry-Materials and Molecular Modelling (LPC3M), Unit of Theoretical Chemistry and Molecular Modelling (UTC2M), University of Abomey-Calavi (UAC)/Benin
  • 4Laboratory of Physical Chemistry-Materials and Molecular Modelling (LPC3M), Unit of Theoretical Chemistry and Molecular Modelling (UTC2M), University of Abomey-Calavi (UAC)/Benin

Res.J.chem.sci., Volume 16, Issue (1), Pages 39-51, February,18 (2026)

Abstract

Diabetes has become a major global public health issue, with a significant rise in its prevalence, ranking among the top 10 causes of death worldwide. Various therapeutic and preventive approaches have been proposed. However, there are currently few drugs capable of counteracting the development of associated pathologies. This integrated study examines the relationship between the electronic structure and the inhibitory activity of a series of (E)-3-(2-benzylidenehydrazinyl)-5,6-diphenyl-1,2,4-triazine compounds on α-Glucosidase enzyme to propose new, more effective molecular structures. Based on the analysis of the resulting quantitative structure-activity relationship (QSAR) equation, a 2D pharmacophore was proposed. Subsequently, a new molecular structure was designed using Craig plot according to this pharmacophore. Through virtual screening of this compound, one hundred new hit molecules structures were identified and subjected to molecular docking analysis. Considering the PLP scores obtained and ADMET analysis, only six of them satisfy Lipinski’s rule, among which the molecule M30 emerged as the best candidate for the treatment of type 2 diabetes.

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