Lestari Ayu Rahmania, Batubara Irmanida, Wahyudi Setyanto Tri, Ilmiawati Auliya, Achmadi Suminar Setiati
Department of Chemistry, IPB University, Kampus IPB Dramaga, Bogor 16680, Indonesia.
Tropical Biopharmaca Research Center, Institute of Research and Community Services, IPB University, Bogor 16128, Indonesia.
Life (Basel). 2022 Jul 27;12(8):1131. 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.
尿酸是嘌呤分解代谢的终产物，由黄嘌呤氧化酶、鸟嘌呤脱氨酶、腺嘌呤脱氨酶、嘌呤核苷磷酸化酶和5-核苷酸酶II合成，可引发痛风。大蒜含有具有抗痛风潜力的生物活性化合物。大蒜发酵制成黑蒜会改变其成分，这可能会影响其有益潜力。本研究旨在挑选印尼大蒜和进口大蒜的品种，并通过计算机模拟方法和多变量分析，即偏最小二乘判别分析（PLS-DA），预测它们的化合物与五种靶蛋白之间的相互作用，以确定它们的不同成分。靶蛋白从开放获取数据库中收集，化合物通过质谱数据进行鉴定。PLS-DA得分图成功地将样本分为三类，每类都有一种具有鉴别性的化合物。基于计算机模拟研究，我们预测了五种靶蛋白与七种重要化合物的最佳结合得分：蒜氨酸、N-乙酰-S-烯丙基-L-半胱氨酸、阿霍烯、吡哆醛、吡哆胺、4-胍基丁酸和D-葡萄糖胺。这些化合物大多存在于黑蒜中，本地和进口样本中的浓度没有差异。通过这种方法，我们得出结论，黑蒜是抗痛风治疗的更佳候选物，因为发现几种化合物与靶蛋白具有良好的结合能力。
