Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment

  • Dina Azkiyah Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, Indonesia
  • Gustini Syahbirin Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, Indonesia
  • Firdayani Firdayani National Research and Innovation Agency, Serpong 15314, Indonesia
  • Purwantiningsih Sugita Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, Indonesia
DOI: https://doi.org/10.30598/ijcr.2025.13-din
Keywords: Antidiabetic, DPP-4 inhibitor, Emodin, Diabetes mellitus

Abstract

Diabetes mellitus (DM) is a chronic metabolic disease distinguished by disrupted glucose metabolism, causing elevated blood sugar levels. One of the latest therapeutic strategies involves inhibiting dipeptidyl peptidase-4 (DPP-4) to regulate glucose metabolism. Emodin, a bioactive compound, has shown potential as a DPP-4 inhibitor, but its efficacy requires further research. This study aims to identify and assess emodin and its derivatives as potential DPP-4 inhibitors through a comprehensive in silico and in vitro analysis. Molecular docking analysis revealed that 3-ρ-toluoyl emodin (ρTE) had the lowest binding energy (-111.4 kcal/mol) among the tested compounds. Furthermore, in vitro testing showed consistent results in silico, indicating that ρTE had significant inhibitory activity with an IC50 value of 1.37 μM. Pharmacokinetic and physicochemical evaluations confirmed ρTE’s potential as a safe antidiabetic drug candidate. The research findings indicate that ρTE holds potential as a promising drug candidate for further development.

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Published
2025-05-26
How to Cite
(1)
Azkiyah, D.; Syahbirin, G.; Firdayani, F.; Sugita, P. Screening Emodin Derivatives As DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment. Indo. J. Chem. Res. 2025, 13, 30-37.
Issue
Vol 13 No 1 (2025): Edition for May 2025
Section
Research articles

Copyright (c) 2025 Dina Azkiyah, Gustini Syahbirin, Firdayani Firdayani, Purwantiningsih Sugita

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