Acute Myocardial Infarction (AMI) is the most common cause of mortality, and cardiac troponin I (cTnI) is the gold standard for AMI diagnosis. Some aptamers have been reported to detect cTnI, but there is rarely any structural information on their binding with cTnI. There are many studies involving electrochemical aptasensors with methylene blue (MB) as a redox indicator that does not provide any significant new information. Our study, however, involves the computational modeling of the complexes of a documented 40‐mer ssDNA‐cTnI aptamer with its target and MB. Here, MB was used as a model system to investigate the rather complex interaction modes between small redox molecules and a cTnI‐aptamer. Understanding these modes is an important facet in designing electrochemical aptasensors to ascertain the effectiveness of a redox indicator. In our study, docking and molecular dynamics (MD) were used to provide information on the stability, fluctuations, and interaction analysis of the complexes. Based on computational evaluations, we understand how the structure of the cTnI‐aptamer steers the MB releasing after inducing cTnI. In order to evaluate the sensing performance of the cTnI‐aptamer in the presence of MB experimentally, after covalent immobilization of the 5‐amino terminated cTnI‐aptamer at a pre‐functionalized carboxylated multi‐walled carbon nanotube (COOH‐MWCNT) glassy carbon electrode, some techniques including spectroscopy and voltammetry were employed.

中文翻译：

---

使用计算建模研究预测心脏肌钙蛋白I（cTnl）适体/亚甲蓝构型：构建Aptasensors的筛选搜索方法。

急性心肌梗死（AMI）是最常见的死亡原因，而心肌肌钙蛋白I（cTnI）是AMI诊断的金标准。据报道，一些适体可检测cTnI，但很少有与cTnI结合的结构信息。有许多研究涉及以亚甲基蓝（MB）作为氧化还原指示剂的电化学适体传感器，但并没有提供任何重要的新信息。但是，我们的研究涉及对已报道的40聚体ssDNA-cTnI适体及其靶标和MB的复合物的计算模型。在这里，MB被用作模型系统来研究小氧化还原分子与cTnI-适体之间相当复杂的相互作用模式。了解这些模式是设计电化学适体传感器以确定氧化还原指示剂有效性的重要方面。在我们的研究中，对接和分子动力学（MD）用于提供有关配合物的稳定性，波动和相互作用分析的信息。基于计算评估，我们了解cTnI适体的结构如何诱导cTnI诱导MB释放。为了评估存在MB的情况下cTnI适体的传感性能，将5个氨基封端的cTnI适体共价固定在预功能化的羧基化多壁碳纳米管（COOH-MWCNT）玻碳电极上，使用了包括光谱学和伏安法在内的一些技术。我们了解cTnI适体的结构如何诱导cTnI诱导MB释放。为了评估存在MB的情况下cTnI适体的传感性能，将5个氨基封端的cTnI适体共价固定在预功能化的羧基化多壁碳纳米管（COOH-MWCNT）玻碳电极上，使用了包括光谱学和伏安法在内的一些技术。我们了解cTnI适体的结构如何诱导cTnI诱导MB释放。为了评估存在MB的情况下cTnI适体的传感性能，将5个氨基封端的cTnI适体共价固定在预功能化的羧基化多壁碳纳米管（COOH-MWCNT）玻碳电极上，使用了包括光谱学和伏安法在内的一些技术。