In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor
Diabetes mellitus is a group of metabolic diseases characterized by hyperglycemia, impaired insulin secretion, and insulin action. To overcome this disease, some people treat it with natural ingredients. Sambiloto (Andrographis paniculata) is reported to have a wide range of pharmacological activit...
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| Format: | Article |
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Universitas Ahmad Dahlan
2024-11-01
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| Series: | Pharmaciana |
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| Online Access: | https://journal.uad.ac.id/index.php/PHARMACIANA/article/view/26643 |
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| author | Herni Kusriani Purwaniati Purwaniati Muhamad Ilham Bintang |
| author_facet | Herni Kusriani Purwaniati Purwaniati Muhamad Ilham Bintang |
| author_sort | Herni Kusriani |
| collection | DOAJ |
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Diabetes mellitus is a group of metabolic diseases characterized by hyperglycemia, impaired insulin secretion, and insulin action. To overcome this disease, some people treat it with natural ingredients. Sambiloto (Andrographis paniculata) is reported to have a wide range of pharmacological activities, one of which is anti-diabetic. Sambiloto showed activity in lowering blood glucose which has the potential as an antidiabetic. Computational methods, such as molecular docking, can increase the effectiveness and reduce the cost of searching for new active compounds. The purpose of this study was to determine the component compounds contained in the ethanol extract of Sambiloto and obtain the potential compounds to inhibit the alpha-glucosidase and DPP-4 enzymes as anti-diabetics with molecular docking method. Sambiloto leaves were macerated for 3 x 24 hours using ethanol 96% as a solvent and concentrated with an evaporator. Sambiloto extract was analyzed using LC-MS, and GC-MS. In-silico analysis includes geometry optimization and molecular docking methods. Preparation of the test ligands was carried out by the ChemBioDraw Ultra and ChemBio3D applications, then optimization by Gaussian 09 application. The crystal structures of the target proteins used were those with PDB ID 5NN8 for alpha-glucosidase and 2QOE for DPP-4. Molecular docking was performed using Autodock 4.2.3 application. From analysis with LC- MS/MS and GC-MS methods, 18 compounds were identified. Molecular docking was performed on the identified compounds. The results of molecular docking showed that the compound S17 (11-(P- Bromoanilino)-5H-Dibenzo [B,E] [1,4] Diazepine), S1 (andrographolide) and S2 (andrographanin) have the potential to inhibit the activity of alpha-glucosidase enzyme; on the other hand S17 (11-(P-Bromoanilino)-5H-Dibenzo [B,E][1,4]Diazepine) and S5 (andrographolactone) have the potential to inhibit the activity of DPP-4 enzyme. These compounds have the potential to inhibit alpha- glucosidase and DPP-4 enzymes which act as antidiabetics.
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| format | Article |
| id | doaj-art-4c9c529f36f240cf92fd0f5632c11ec2 |
| institution | Kabale University |
| issn | 2088-4559 2477-0256 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Universitas Ahmad Dahlan |
| record_format | Article |
| series | Pharmaciana |
| spelling | doaj-art-4c9c529f36f240cf92fd0f5632c11ec22025-01-12T00:37:15ZengUniversitas Ahmad DahlanPharmaciana2088-45592477-02562024-11-0114310.12928/pharmaciana.v14i3.2664319361In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitorHerni Kusriani0Purwaniati Purwaniati1Muhamad Ilham Bintang2Bhakti Kencana UniversityBhakti Kencana UniversityBhakti Kencana University Diabetes mellitus is a group of metabolic diseases characterized by hyperglycemia, impaired insulin secretion, and insulin action. To overcome this disease, some people treat it with natural ingredients. Sambiloto (Andrographis paniculata) is reported to have a wide range of pharmacological activities, one of which is anti-diabetic. Sambiloto showed activity in lowering blood glucose which has the potential as an antidiabetic. Computational methods, such as molecular docking, can increase the effectiveness and reduce the cost of searching for new active compounds. The purpose of this study was to determine the component compounds contained in the ethanol extract of Sambiloto and obtain the potential compounds to inhibit the alpha-glucosidase and DPP-4 enzymes as anti-diabetics with molecular docking method. Sambiloto leaves were macerated for 3 x 24 hours using ethanol 96% as a solvent and concentrated with an evaporator. Sambiloto extract was analyzed using LC-MS, and GC-MS. In-silico analysis includes geometry optimization and molecular docking methods. Preparation of the test ligands was carried out by the ChemBioDraw Ultra and ChemBio3D applications, then optimization by Gaussian 09 application. The crystal structures of the target proteins used were those with PDB ID 5NN8 for alpha-glucosidase and 2QOE for DPP-4. Molecular docking was performed using Autodock 4.2.3 application. From analysis with LC- MS/MS and GC-MS methods, 18 compounds were identified. Molecular docking was performed on the identified compounds. The results of molecular docking showed that the compound S17 (11-(P- Bromoanilino)-5H-Dibenzo [B,E] [1,4] Diazepine), S1 (andrographolide) and S2 (andrographanin) have the potential to inhibit the activity of alpha-glucosidase enzyme; on the other hand S17 (11-(P-Bromoanilino)-5H-Dibenzo [B,E][1,4]Diazepine) and S5 (andrographolactone) have the potential to inhibit the activity of DPP-4 enzyme. These compounds have the potential to inhibit alpha- glucosidase and DPP-4 enzymes which act as antidiabetics. https://journal.uad.ac.id/index.php/PHARMACIANA/article/view/26643alfa-glucosidasediabetes mellitusDPP-4molecular dockingsambiloto (Andrographis paniculate) |
| spellingShingle | Herni Kusriani Purwaniati Purwaniati Muhamad Ilham Bintang In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor Pharmaciana alfa-glucosidase diabetes mellitus DPP-4 molecular docking sambiloto (Andrographis paniculate) |
| title | In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor |
| title_full | In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor |
| title_fullStr | In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor |
| title_full_unstemmed | In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor |
| title_short | In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor |
| title_sort | in silico study of sambiloto andrographis paniculata compounds from gc ms and lc ms ms as alpha glucosidase and dpp 4 enzyme inhibitor |
| topic | alfa-glucosidase diabetes mellitus DPP-4 molecular docking sambiloto (Andrographis paniculate) |
| url | https://journal.uad.ac.id/index.php/PHARMACIANA/article/view/26643 |
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