AlOmari Ahmad Khaleel
Department of Biomedical Technology, College of Applied Medical Sciences, Prince Sattam Bin Abdulaziz University, Alkharj, Riyadh, Saudi Arabia.
J Mol Graph Model. 2025 Jul;138:109056. doi: 10.1016/j.jmgm.2025.109056. Epub 2025 Apr 14.
The progress in designing nanoscale electronic sensors for detecting amino acids (AAs) has attracted considerable interest due to their ability to enable label-free and real-time detection. In this study, the [14]pyridine@[8]MCPP system formed by assembling [8]cycloparaphenylene ([8]MCPP) with [14]pyridine methylene-bridged nanobelts was investigated using density functional theory (DFT) calculations as a potential sensor for five amino acids: glycine (Gly), alanine (Ala), threonine (Thr), leucine (Leu), and aspartic acid (Asp). The sensing capabilities of the assembled structure were evaluated through various analyses, including frontier molecular orbital (FMO), density of states (DOS), quantum theory of atoms in molecules (QTAIM), non-covalent interactions (NCI), and electron density difference (EDD). The energy gap of the [14]pyridine@[8]MCPP assembly was influenced by the presence of amino acids, with the most significant change (-8.75 %) observed in the [14]pyridine@[8]MCPP/Asp complex. Furthermore, QTAIM and NCI analyses indicated that the interactions between AAs and the [14]pyridine@[8]MCPP assembly are primarily governed by van der Waals (vdW) forces. The short recovery times (3.47 × 10 to 1.27 × 10 s) and favorable sensor responses (0.09-0.17) of the [14]pyridine@[8]MCPP/AA complexes at 298 K suggest that this assembly could serve as an effective material for detecting amino acids. These findings underscore the potential of assembled nanostructures as valuable candidates for amino acid sensing applications.
由于能够实现无标记实时检测，用于检测氨基酸（AAs）的纳米级电子传感器设计取得的进展引起了广泛关注。在本研究中，利用密度泛函理论（DFT）计算研究了由[8]对环芳烯（[8]MCPP）与[14]吡啶亚甲基桥连纳米带组装形成的[14]吡啶@[8]MCPP体系作为检测甘氨酸（Gly）、丙氨酸（Ala）、苏氨酸（Thr）、亮氨酸（Leu）和天冬氨酸（Asp）这五种氨基酸的潜在传感器。通过包括前线分子轨道（FMO）、态密度（DOS）、分子中原子量子理论（QTAIM）、非共价相互作用（NCI）和电子密度差（EDD）在内的各种分析，评估了组装结构的传感能力。氨基酸的存在影响了[14]吡啶@[8]MCPP组装体的能隙，在[14]吡啶@[8]MCPP/天冬氨酸复合物中观察到最显著的变化（-8.75%）。此外，QTAIM和NCI分析表明，氨基酸与[14]吡啶@[8]MCPP组装体之间的相互作用主要由范德华（vdW）力主导。[14]吡啶@[8]MCPP/氨基酸复合物在298K时的短恢复时间（3.47×10至1.27×10秒）和良好的传感器响应（0.09 - 0.17）表明，这种组装体可作为检测氨基酸的有效材料。这些发现强调了组装纳米结构作为氨基酸传感应用有价值候选材料的潜力。
