Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation
Uric acid, which causes gout, is the end product of purine catabolism, synthesized by xanthine oxidase, guanine deaminase, adenine deaminase, purine nucleoside phosphorylase, and 5-nucleotidase II. Garlic contains bioactive compounds that have potential as antigout agents. Garlic fermentation to bla...
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MDPI AG
2022-07-01
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| Series: | Life |
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| Online Access: | https://www.mdpi.com/2075-1729/12/8/1131 |
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| author | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati Suminar Setiati Achmadi |
| author_facet | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati Suminar Setiati Achmadi |
| author_sort | Ayu Rahmania Lestari |
| collection | DOAJ |
| description | Uric acid, which causes gout, is the end product of purine catabolism, synthesized by xanthine oxidase, guanine deaminase, adenine deaminase, purine nucleoside phosphorylase, and 5-nucleotidase II. Garlic contains bioactive compounds that have potential as antigout agents. Garlic fermentation to black garlic changes its components, which may affect its beneficial potential. This study aimed to select types of garlic (Indonesian garlic) and imported garlic, and to predict the interaction between their compounds and five target proteins through an in silico approach and a multivariate analysis, namely partial least squares-discriminant analysis (PLS-DA), to determine their different constituents. The target proteins were collected from open-access databases, and the compounds were identified using mass spectrometry data. The PLS-DA score plot succeeded in classifying the samples into three classes, with each class having a discriminatory compound. Based on the in silico studies, we predicted the best binding score of the five target proteins with seven important compounds: alliin, N-acetyl-S-allyl-L-cysteine, ajoene, pyridoxal, pyridoxamine, 4-guanidinobutyric acid, and D-glucosamine. These were mostly found in black garlic, with no different concentrations in the local and imported samples. Through this approach, we concluded that black garlic is a better candidate for antigout treatments, as several compounds were found to have good binding to the target proteins. |
| first_indexed | 2024-03-09T13:05:35Z |
| format | Article |
| id | doaj.art-4a200984301f4042b2d55ceb6248c6e5 |
| institution | Directory Open Access Journal |
| issn | 2075-1729 |
| language | English |
| last_indexed | 2024-03-09T13:05:35Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Life |
| spelling | doaj.art-4a200984301f4042b2d55ceb6248c6e52023-11-30T21:48:52ZengMDPI AGLife2075-17292022-07-01128113110.3390/life12081131Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer SimulationAyu Rahmania Lestari0Irmanida Batubara1Setyanto Tri Wahyudi2Auliya Ilmiawati3Suminar Setiati Achmadi4Department of Chemistry, IPB University, Kampus IPB Dramaga, Bogor 16680, IndonesiaDepartment of Chemistry, IPB University, Kampus IPB Dramaga, Bogor 16680, IndonesiaTropical Biopharmaca Research Center, Institute of Research and Community Services, IPB University, Bogor 16128, IndonesiaDepartment of Chemistry, IPB University, Kampus IPB Dramaga, Bogor 16680, IndonesiaDepartment of Chemistry, IPB University, Kampus IPB Dramaga, Bogor 16680, IndonesiaUric acid, which causes gout, is the end product of purine catabolism, synthesized by xanthine oxidase, guanine deaminase, adenine deaminase, purine nucleoside phosphorylase, and 5-nucleotidase II. Garlic contains bioactive compounds that have potential as antigout agents. Garlic fermentation to black garlic changes its components, which may affect its beneficial potential. This study aimed to select types of garlic (Indonesian garlic) and imported garlic, and to predict the interaction between their compounds and five target proteins through an in silico approach and a multivariate analysis, namely partial least squares-discriminant analysis (PLS-DA), to determine their different constituents. The target proteins were collected from open-access databases, and the compounds were identified using mass spectrometry data. The PLS-DA score plot succeeded in classifying the samples into three classes, with each class having a discriminatory compound. Based on the in silico studies, we predicted the best binding score of the five target proteins with seven important compounds: alliin, N-acetyl-S-allyl-L-cysteine, ajoene, pyridoxal, pyridoxamine, 4-guanidinobutyric acid, and D-glucosamine. These were mostly found in black garlic, with no different concentrations in the local and imported samples. Through this approach, we concluded that black garlic is a better candidate for antigout treatments, as several compounds were found to have good binding to the target proteins.https://www.mdpi.com/2075-1729/12/8/1131drug discoverymass spectrumLC-MS/MScompound–protein interactionblack garlicin silico |
| spellingShingle | Ayu Rahmania Lestari Irmanida Batubara Setyanto Tri Wahyudi Auliya Ilmiawati Suminar Setiati Achmadi Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation Life drug discovery mass spectrum LC-MS/MS compound–protein interaction black garlic in silico |
| title | Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation |
| title_full | Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation |
| title_fullStr | Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation |
| title_full_unstemmed | Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation |
| title_short | Bioactive Compounds in Garlic (<i>Allium sativum</i>) and Black Garlic as Antigout Agents, Using Computer Simulation |
| title_sort | bioactive compounds in garlic i allium sativum i and black garlic as antigout agents using computer simulation |
| topic | drug discovery mass spectrum LC-MS/MS compound–protein interaction black garlic in silico |
| url | https://www.mdpi.com/2075-1729/12/8/1131 |
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