Bioactive Compounds in Garlic (Allium sativum) and Black Garlic as Antigout Agents, Using Computer Simulation

• Published in: Life (Basel, Switzerland) Vol. 12; no. 8; p. 1131
• Main Authors: Lestari, Ayu Rahmania, Batubara, Irmanida, Wahyudi, Setyanto Tri, Ilmiawati, Auliya, Achmadi, Suminar Setiati
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 27-07-2022; MDPI
• Subjects: Adenine; Adenine deaminase; Allium sativum; Binding; Bioactive compounds; Biological activity; black garlic; Cardiovascular disease; Catabolism; compound–protein interaction; Computer simulation; Data analysis; Discriminant analysis; drug discovery; Enzymes; Fermentation; Garlic; Glucosamine; Gout; Guanine; Guanine deaminase; Herbal medicine; in silico; LC-MS/MS; Mass spectrometry; Mass spectroscopy; mass spectrum; Metabolites; Multivariate analysis; Nucleotidase; Phosphorylase; Proteins; Rheumatism; Uric acid; Xanthine oxidase; United States > US; China; Indonesia
• ISSN: 2075-1729; 2075-1729
• DOI: 10.3390/life12081131

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.