Omar Amina, Bayoumy Ahmed M, Aly Ahmed A
Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, Al Obour 11566, Cairo, Egypt.
Nanotechnology Research Center (NTRC), The British University in Egypt (BUE), Suez Desert Road, El-Sherouk City 11837, Cairo, Egypt.
J Funct Biomater. 2022 Apr 27;13(2):48. doi: 10.3390/jfb13020048.
Detecting biological structures via a rapid and facile method has become a pronounced point of research. Dopamine (DA) detection is critical for the early diagnosis of a variety of neurological diseases/disorders. A study on the real-time optical detection of DA is described here using graphene oxide (GO) functionalized with chitosan (Cs). Hence, a computational model dependent on a high theoretical level density functional theory (DFT) using the B3LYP/LANL2DZ model is carried out to study the physical as well as electronic properties of the proposed interaction between GO functionalized with Cs and its interaction with DA. GO functionalized with a Cs biopolymer was verified as having much higher stability and reactivity. Moreover, the addition of DA to functionalized GO yields structures with the same stability and reactivity. This ensures that GO-Cs is a stable structure with a strong interaction with DA, which is energetically preferred. Molecular electrostatic potential (MESP) calculation maps indicated that the impact of an interaction between GO and Cs increases the number of electron clouds at the terminals, ensuring the great ability of this composite when interacting with DA. Hence, these calculations and experimental results support the feasibility of using GO functionalized with Cs as a DA biosensor.
通过一种快速简便的方法检测生物结构已成为一个显著的研究点。多巴胺（DA）检测对于多种神经疾病/紊乱的早期诊断至关重要。本文描述了一项使用壳聚糖（Cs）功能化的氧化石墨烯（GO）对DA进行实时光学检测的研究。因此，采用依赖于高理论水平密度泛函理论（DFT）的B3LYP/LANL2DZ模型进行了计算模型，以研究Cs功能化的GO与其与DA相互作用的物理和电子性质。经证实，用Cs生物聚合物功能化的GO具有更高的稳定性和反应活性。此外，向功能化的GO中添加DA会产生具有相同稳定性和反应活性的结构。这确保了GO-Cs是一种与DA具有强相互作用的稳定结构，在能量上是优选的。分子静电势（MESP）计算图表明，GO和Cs之间相互作用的影响增加了末端的电子云数量，确保了这种复合材料与DA相互作用时的强大能力。因此，这些计算和实验结果支持了使用Cs功能化的GO作为DA生物传感器的可行性。
