Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking
The kipahit plant (Tithonia diversifolia) is commonly used in traditional medicine to treat various diseases, particularly diabetes. Investigating the bioactive compounds of T. diversifolia as α-glucosidase enzyme inhibitors is very promising to be carried out for antidiabetic drug development. A co...
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Department of Chemistry, Universitas Gadjah Mada
2025-03-01
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| Series: | Indonesian Journal of Chemistry |
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| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/103111 |
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| author | Daniel Alfarado Shaum Shiyan Ferlinahayati Ferlinahayati |
| author_facet | Daniel Alfarado Shaum Shiyan Ferlinahayati Ferlinahayati |
| author_sort | Daniel Alfarado |
| collection | DOAJ |
| description | The kipahit plant (Tithonia diversifolia) is commonly used in traditional medicine to treat various diseases, particularly diabetes. Investigating the bioactive compounds of T. diversifolia as α-glucosidase enzyme inhibitors is very promising to be carried out for antidiabetic drug development. A combination of in vitro and in silico studies was conducted to determine the inhibitory interaction of these compounds. In vitro assay was performed using the spectrophotometry method on methanol extracts and revealed that the stems (IC50 = 105.0 ppm) exhibited higher bioactivity than the leaves (IC50 > 500 ppm). Metabolite profiling of the methanol extract of the T. diversifolia stems revealed 94 compounds, which continued for in silico methods (pharmacokinetics and toxicology, followed by molecular docking with flexible-rigid method) for antidiabetic activity and drug-likeness parameters. Among the identified compounds, eight showed promise as drug candidates for inhibiting the α-glucosidase enzyme. The compound 1-(7-hydroxy-2-(hydroxymethyl)-2-methyl-2H-chromen-6-yl)ethanone was the most effective candidate among the eight candidates, based on its high similarity liked positive control, the lowest binding affinity value (−7.739 kcal/mol), and the inhibition constant (97.0 μM). The research findings suggested that the compounds in T. diversifolia had the potential to inhibit the α-glucosidase enzyme and could be developed into antidiabetic drugs. |
| format | Article |
| id | doaj-art-55cbb2cca4bf4a02afe576c675307d96 |
| institution | OA Journals |
| issn | 1411-9420 2460-1578 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj-art-55cbb2cca4bf4a02afe576c675307d962025-08-20T02:12:23ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782025-03-0125257558910.22146/ijc.10311137237Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular DockingDaniel Alfarado0Shaum Shiyan1Ferlinahayati Ferlinahayati2Magister of Chemistry Program, Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Sriwijaya, Jl. Raya Palembang Prabumulih Km 32, Ogan Ilir 30622, South Sumatera, IndonesiaDepartment of Pharmacy, Faculty of Mathematics and Natural Sciences, University of Sriwijaya, Jl. Raya Palembang Prabumulih Km 32, Ogan Ilir 30622, South Sumatera, IndonesiaMagister of Chemistry Program, Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Sriwijaya, Jl. Raya Palembang Prabumulih Km 32, Ogan Ilir 30622, South Sumatera, IndonesiaThe kipahit plant (Tithonia diversifolia) is commonly used in traditional medicine to treat various diseases, particularly diabetes. Investigating the bioactive compounds of T. diversifolia as α-glucosidase enzyme inhibitors is very promising to be carried out for antidiabetic drug development. A combination of in vitro and in silico studies was conducted to determine the inhibitory interaction of these compounds. In vitro assay was performed using the spectrophotometry method on methanol extracts and revealed that the stems (IC50 = 105.0 ppm) exhibited higher bioactivity than the leaves (IC50 > 500 ppm). Metabolite profiling of the methanol extract of the T. diversifolia stems revealed 94 compounds, which continued for in silico methods (pharmacokinetics and toxicology, followed by molecular docking with flexible-rigid method) for antidiabetic activity and drug-likeness parameters. Among the identified compounds, eight showed promise as drug candidates for inhibiting the α-glucosidase enzyme. The compound 1-(7-hydroxy-2-(hydroxymethyl)-2-methyl-2H-chromen-6-yl)ethanone was the most effective candidate among the eight candidates, based on its high similarity liked positive control, the lowest binding affinity value (−7.739 kcal/mol), and the inhibition constant (97.0 μM). The research findings suggested that the compounds in T. diversifolia had the potential to inhibit the α-glucosidase enzyme and could be developed into antidiabetic drugs.https://jurnal.ugm.ac.id/ijc/article/view/103111tithonia diversifolia (kipahit)metabolites profilingα-glucosidase enzymepharmacokineticsmolecular docking |
| spellingShingle | Daniel Alfarado Shaum Shiyan Ferlinahayati Ferlinahayati Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking Indonesian Journal of Chemistry tithonia diversifolia (kipahit) metabolites profiling α-glucosidase enzyme pharmacokinetics molecular docking |
| title | Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking |
| title_full | Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking |
| title_fullStr | Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking |
| title_full_unstemmed | Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking |
| title_short | Study of Potential α-Glucosidase Inhibitor from <i>Tithonia diversifolia</i>: <i>In Vitro</i>, Pharmacokinetics, Toxicology, and Molecular Docking |
| title_sort | study of potential α glucosidase inhibitor from i tithonia diversifolia i i in vitro i pharmacokinetics toxicology and molecular docking |
| topic | tithonia diversifolia (kipahit) metabolites profiling α-glucosidase enzyme pharmacokinetics molecular docking |
| url | https://jurnal.ugm.ac.id/ijc/article/view/103111 |
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