Ibrahim Mahmoud A A, Ahmed Nada K M, Mahmoud Amna H M, El-Tayeb Mohamed A, Abdelbacki Ashraf M M, Khan Shahzeb, Soliman Mahmoud E S, Shoeib Tamer
Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University Minia 61519 Egypt
School of Health Sciences, University of KwaZulu-Natal Westville Campus Durban 4000 South Africa.
Nanoscale Adv. 2024 Oct 25;6(24):6398-407. doi: 10.1039/d4na00670d.
Density functional theory (DFT) calculations were performed to examine the potential of the RuC nanosheet as a biosensor towards the aromatic amino acids (AAA; tryptophan (TRP), histidine (HIS), tyrosine (TYR), and phenylalanine (PHE)). The AAA molecules were placed vertically and horizontally with respect to the RuC surface and then subjected to geometrical relaxation. According to the geometry relaxation results, it was found that all AAA molecules preferred to be adsorbed on the RuC surface in a horizontal configuration rather than a vertical one, except the HIS molecule, which desired to be vertically adsorbed on the RuC nanosheet. From the energy manifestations, the adsorption process within the TRP⋯RuC complexes had the greatest desired negative adsorption energy ( ), followed by HIS⋯, TYR⋯, and then PHE⋯RuC complexes ( = -40.22, -36.54, -23.95, and -16.62 kcal mol, respectively). As indicated by the FMO data, changes in the , , and values of the RuC nanosheet following the adsorption process demonstrated the capacity of the RuC nanosheet to adsorb the AAA molecules. The outcomes of Bader charge transfer revealed that the RuC nanosheet had the ability to donate electrons to the AAA molecules during the adsorption process, supported by the positive values. Consistent with the conclusions, the TRP⋯RuC complexes had the largest values, indicating the potential affinity of the RuC nanosheet to adsorb the TRP molecule. Following the adsorption of AAA molecules on the RuC nanosheet, new peaks and bands were discovered based on the DOS and the band structure plots, respectively, revealing the validity of the adsorption process. Additionally, the current adsorption findings on the RuC nanosheet were compared to those on the graphene (GN) nanosheet. The outcomes of the comparison demonstrated the outperformance of the RuC nanosheet over the GN nanosheet in adsorbing the AAA molecules. These outcomes provide a solid foundation for further research on the RuC nanosheets to detect small biomolecules.
进行了密度泛函理论（DFT）计算，以研究RuC纳米片作为生物传感器对芳香族氨基酸（AAA；色氨酸（TRP）、组氨酸（HIS）、酪氨酸（TYR）和苯丙氨酸（PHE））的检测潜力。将AAA分子相对于RuC表面垂直和水平放置，然后进行几何弛豫。根据几何弛豫结果发现，除了希望垂直吸附在RuC纳米片上的HIS分子外，所有AAA分子都更倾向于以水平构型吸附在RuC表面上。从能量表现来看，TRP⋯RuC络合物内的吸附过程具有最大的理想负吸附能（ ），其次是HIS⋯、TYR⋯，然后是PHE⋯RuC络合物（ 分别为-40.22、-36.54、-23.95和-16.62 kcal/mol）。正如前线分子轨道（FMO）数据所示，吸附过程后RuC纳米片的 、 和 值的变化表明RuC纳米片具有吸附AAA分子的能力。巴德电荷转移的结果表明，在吸附过程中RuC纳米片有能力向AAA分子提供电子，正值证明了这一点。与 结论一致，TRP⋯RuC络合物具有最大的 值，表明RuC纳米片对吸附TRP分子具有潜在亲和力。在AAA分子吸附到RuC纳米片上之后，分别基于态密度（DOS）和能带结构图发现了新的峰和能带，揭示了吸附过程的有效性。此外，将目前在RuC纳米片上的吸附结果与在石墨烯（GN）纳米片上的结果进行了比较。比较结果表明，RuC纳米片在吸附AAA分子方面优于GN纳米片。这些结果为进一步研究RuC纳米片检测小生物分子提供了坚实的基础。
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