Saponins are amphipathic glycosides with detergent properties present in vegetables. These compounds, when ingested, can cause difficulties in absorbing nutrients from food and even induce inflammatory processes in the intestine. There is already some evidence that saponins can be degraded by β-glucosidases of the GH3 family. In the present study, we evaluated, through computational tools, the possibility of a β-glucosidase (AMBGL17) obtained from a metagenomic analysis of the Amazonian soil, to catalytically interact with a saponin present in soybean. For this, the amino acid sequence of AMBGL17 was used in a phylogenetic analysis to estimate its origin and to determine its three-dimensional structure. The 3D structure of the enzyme was used in a molecular docking analysis to evaluate its interaction with soy saponin as a ligand. The results of the phylogenetic analysis showed that AMBGL17 comes from a microorganism of the phylum Chloroflexi, probably related to species of the order Aggregatinales. Molecular docking showed that soybean saponin can interact with the catalytic site of AMBGL17, with the amino acid GLY345 being important in this catalytic interaction, especially with a β-1,2 glycosidic bond present in the carbohydrate portion of saponin. In conclusion, AMBGL17 is an enzyme with interesting biotechnological potential in terms of mitigating the anti-nutritional and pro-inflammatory effects of saponins present in vegetables used for human and animal food.

中文翻译：

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亚马逊土壤 β-葡萄糖苷酶对大豆皂苷的系统发育分析、计算机建模和催化预测。

皂苷是蔬菜中存在的具有洗涤剂特性的两亲性糖苷。摄入这些化合物后，会导致难以从食物中吸收营养，甚至会诱发肠道炎症过程。已经有一些证据表明皂苷可以被 GH3 家族的 β-葡萄糖苷酶降解。在本研究中，我们通过计算工具评估了从亚马逊土壤宏基因组分析中获得的 β-葡萄糖苷酶 (AMBGL17) 与大豆中存在的皂苷发生催化相互作用的可能性。为此，AMBGL17 的氨基酸序列被用于系统发育分析以估计其来源并确定其三维结构。该酶的 3D 结构用于分子对接分析，以评估其与作为配体的大豆皂苷的相互作用。系统发育分析结果表明，AMBGL17来自Chloroflexi门的微生物，可能与聚合目物种有关。分子对接表明大豆皂苷可以与 AMBGL17 的催化位点相互作用，氨基酸 GLY345 在这种催化相互作用中起重要作用，尤其是皂苷碳水化合物部分存在的 β-1,2 糖苷键。总之，AMBGL17 是一种具有有趣生物技术潜力的酶，可以减轻用于人类和动物食品的蔬菜中皂苷的抗营养和促炎作用。分子对接表明大豆皂苷可以与 AMBGL17 的催化位点相互作用，氨基酸 GLY345 在这种催化相互作用中起重要作用，尤其是皂苷碳水化合物部分存在的 β-1,2 糖苷键。总之，AMBGL17 是一种具有有趣生物技术潜力的酶，可以减轻用于人类和动物食品的蔬菜中皂苷的抗营养和促炎作用。分子对接表明大豆皂苷可以与 AMBGL17 的催化位点相互作用，氨基酸 GLY345 在这种催化相互作用中起重要作用，尤其是皂苷碳水化合物部分存在的 β-1,2 糖苷键。总之，AMBGL17 是一种具有有趣生物技术潜力的酶，可以减轻用于人类和动物食品的蔬菜中皂苷的抗营养和促炎作用。