Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment
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 show...
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Pattimura University
2025-05-01
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| Series: | Indonesian Journal of Chemical Research |
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| Online Access: | https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/17852 |
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| author | Dina Azkiyah Gustini Syahbirin Firdayani Firdayani Purwantiningsih Sugita |
| author_facet | Dina Azkiyah Gustini Syahbirin Firdayani Firdayani Purwantiningsih Sugita |
| author_sort | Dina Azkiyah |
| collection | DOAJ |
| description | 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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| format | Article |
| id | doaj-art-d762d4da50af412f9837cae7671b6ca1 |
| institution | OA Journals |
| issn | 2338-5359 2614-2627 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Department of Chemistry, Pattimura University |
| record_format | Article |
| series | Indonesian Journal of Chemical Research |
| spelling | doaj-art-d762d4da50af412f9837cae7671b6ca12025-08-20T02:33:20ZengDepartment of Chemistry, Pattimura UniversityIndonesian Journal of Chemical Research2338-53592614-26272025-05-0113110.30598/ijcr.2025.13-dinScreening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro AssessmentDina Azkiyah0Gustini Syahbirin1Firdayani Firdayani2Purwantiningsih Sugita3Department of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, IndonesiaNational Research and Innovation Agency, Serpong 15314, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor 16680, IndonesiaDiabetes 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. https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/17852Antidiabetic, DPP-4 inhibitor, Emodin, Diabetes mellitus |
| spellingShingle | Dina Azkiyah Gustini Syahbirin Firdayani Firdayani Purwantiningsih Sugita Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment Indonesian Journal of Chemical Research Antidiabetic, DPP-4 inhibitor, Emodin, Diabetes mellitus |
| title | Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment |
| title_full | Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment |
| title_fullStr | Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment |
| title_full_unstemmed | Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment |
| title_short | Screening Emodin Derivatives as DPP-4 Inhibitor Candidates: In Silico and In Vitro Assessment |
| title_sort | screening emodin derivatives as dpp 4 inhibitor candidates in silico and in vitro assessment |
| topic | Antidiabetic, DPP-4 inhibitor, Emodin, Diabetes mellitus |
| url | https://ojs3.unpatti.ac.id/index.php/ijcr/article/view/17852 |
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