Work

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

Year: 2025

Type: article

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.

Source: Indo J Chem Res

DOI: 10.30598/ijcr.2025.13-din

Authors: Dina Azkiyah, Gustini Syahbirin, Firdayani Firdayani, Purwantiningsih Sugita

Institutions: IPB University, National Research and Innovation Agency

Language: English

Topic: Natural Antidiabetic Agents Studies

Subfield: Endocrinology, Diabetes and Metabolism

Field: Medicine

Domain: Health Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $50