Abstract：
The Bauhinia ungulata, also known by its common name \"pata de vaca\", is one of the species used in Brazil for medicinal purposes, and is commonly used for the treatment of diabetes. In this study, the authors studied the interaction between the chemical constituents which are present in the essential oil of Bauhinia ungulata (EOBU), collected in Boa Vista-RR, Legal Amazon, and their effects on the enzyme acetylcholinesterase (AChE) in the essential oil. The analysis that we perform includes proton magnetic resonance ( 1H NMR), enzymatic inhibition, molecular docking, in silico toxicity prediction, enrichment analysis, and target prediction for biological interactions. According to the tests performed on the essential oil, it obtained 100% inhibition of the enzyme AChE. During 1H NMR experiments, it was found that α- Bisabolol, one of the main components, had a significant alteration in its chemical shift. A molecular docking analysis confirmed that this compound binds to the AChE enzyme, which confirms the 1H NMR analysis. The results of this work showed that the major component of EOBU acted as a possible inhibitor of AChE enzyme in vitro and in silico assays. These results show that EOBU could be potentially applied in Alzheimer\'s disease treatment.
摘要：
紫荆花紫荆花,也以其通用名称“patadevaca”而闻名，是巴西用于药用的物种之一，通常用于治疗糖尿病。在这项研究中,作者研究了紫荆精油（EOBU）中存在的化学成分之间的相互作用，在BoaVista-RR中收集，合法的亚马逊，以及它们对精油中乙酰胆碱酯酶（AChE）的影响。我们进行的分析包括质子磁共振（1HNMR），酶抑制，分子对接,硅毒性预测，富集分析,和生物相互作用的目标预测。根据对精油进行的测试，它获得了酶AChE的100%抑制。在1HNMR实验期间，发现α-没药醇,其中一个主要组成部分，其化学位移发生了重大变化。分子对接分析证实该化合物与AChE酶结合，这证实了1HNMR分析。这项工作的结果表明，EOBU的主要成分在体外和计算机模拟试验中可能是AChE酶的抑制剂。这些结果表明EOBU有可能应用于阿尔茨海默病的治疗。
