Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach
Phenolics, including flavonoids, are bioactive components in garlic in relatively abundant amounts and are present 2–4 times more in black garlic. Both of these compounds are reported to have biological activity, with one of them acting as an antioxidant. However, its ability as an antigout is still...
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| Format: | Article |
| Language: | English |
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Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University
2022-08-01
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| Series: | Jurnal Kimia Sains dan Aplikasi |
| Subjects: | |
| Online Access: | https://ejournal.undip.ac.id/index.php/ksa/article/view/46284 |
| _version_ | 1797862231997677568 |
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| author | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati |
| author_facet | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati |
| author_sort | Ayu Rahmania Lestari |
| collection | DOAJ |
| description | Phenolics, including flavonoids, are bioactive components in garlic in relatively abundant amounts and are present 2–4 times more in black garlic. Both of these compounds are reported to have biological activity, with one of them acting as an antioxidant. However, its ability as an antigout is still not widely reported. Xanthine oxidase, adenine deaminase, guanine deaminase, purine nucleoside phosphorylase, and 5-Nucleotidase II are involved during the production of uric acid and causes gout. This study predicted the potential of the phenolic and flavonoid compounds in garlic and black garlic as antigout in inhibiting five target receptors through a molecular docking approach. Utilizing AutoDock Tools v.1.5.7 for receptor and ligand preparation, AutoDock Vina and AutoDock4 for molecular docking, and LigPlot+ and PyMOL for visualization. About 21 compounds from the phenolic and flavonoid groups were used as test ligands and 16 reference ligands (substrate and commercial). SwissADME predicted the pharmacokinetic parameters. The results showed that apigenin, morin, resveratrol, kaempferol, (+)-catechin, isorhamnetin, and (-)-epicatechin were predicted to have good interactions at each target receptor and had the potential to be developed as candidates for multi-target antigout. Based on the pharmacokinetic parameters, all these compounds had good scores in each, making them feasible to continue in vitro or in vivo trials. |
| first_indexed | 2024-04-09T22:15:55Z |
| format | Article |
| id | doaj.art-2dcb2e19b1b049eab1d88d86acd754a2 |
| institution | Directory Open Access Journal |
| issn | 1410-8917 2597-9914 |
| language | English |
| last_indexed | 2024-04-09T22:15:55Z |
| publishDate | 2022-08-01 |
| publisher | Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University |
| record_format | Article |
| series | Jurnal Kimia Sains dan Aplikasi |
| spelling | doaj.art-2dcb2e19b1b049eab1d88d86acd754a22023-03-23T03:33:32ZengChemistry Department, Faculty of Sciences and Mathematics, Diponegoro UniversityJurnal Kimia Sains dan Aplikasi1410-89172597-99142022-08-0125725326310.14710/jksa.25.7.253-26320894Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking ApproachAyu Rahmania Lestari0Irmanida Batubara1https://orcid.org/0000-0001-8201-7807Setyanto Tri Wahyudi2https://orcid.org/0000-0003-0007-1186Auliya Ilmiawati3https://orcid.org/0000-0002-1645-3421Department of Chemistry, Faculty of Mathematics and Natural Science, IPB University, Bogor, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Science, IPB University, Bogor, IndonesiaDepartment of Chemistry, Faculty of Mathematics and Natural Science, IPB University, Bogor, Indonesia;Tropical Biopharmaca Research Center, IPB University,BogorDepartment of Chemistry, Faculty of Mathematics and Natural Science, IPB University, Bogor, IndonesiaPhenolics, including flavonoids, are bioactive components in garlic in relatively abundant amounts and are present 2–4 times more in black garlic. Both of these compounds are reported to have biological activity, with one of them acting as an antioxidant. However, its ability as an antigout is still not widely reported. Xanthine oxidase, adenine deaminase, guanine deaminase, purine nucleoside phosphorylase, and 5-Nucleotidase II are involved during the production of uric acid and causes gout. This study predicted the potential of the phenolic and flavonoid compounds in garlic and black garlic as antigout in inhibiting five target receptors through a molecular docking approach. Utilizing AutoDock Tools v.1.5.7 for receptor and ligand preparation, AutoDock Vina and AutoDock4 for molecular docking, and LigPlot+ and PyMOL for visualization. About 21 compounds from the phenolic and flavonoid groups were used as test ligands and 16 reference ligands (substrate and commercial). SwissADME predicted the pharmacokinetic parameters. The results showed that apigenin, morin, resveratrol, kaempferol, (+)-catechin, isorhamnetin, and (-)-epicatechin were predicted to have good interactions at each target receptor and had the potential to be developed as candidates for multi-target antigout. Based on the pharmacokinetic parameters, all these compounds had good scores in each, making them feasible to continue in vitro or in vivo trials.https://ejournal.undip.ac.id/index.php/ksa/article/view/46284xanthine oxidaseadenine deaminaseguanine deaminasepurine nucleoside phosphorylase5- nucleotidase ii |
| spellingShingle | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach Jurnal Kimia Sains dan Aplikasi xanthine oxidase adenine deaminase guanine deaminase purine nucleoside phosphorylase 5- nucleotidase ii |
| title | Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach |
| title_full | Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach |
| title_fullStr | Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach |
| title_full_unstemmed | Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach |
| title_short | Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach |
| title_sort | phenolic compound in garlic allium sativum and black garlic potency as antigout using molecular docking approach |
| topic | xanthine oxidase adenine deaminase guanine deaminase purine nucleoside phosphorylase 5- nucleotidase ii |
| url | https://ejournal.undip.ac.id/index.php/ksa/article/view/46284 |
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