Instituto de Física, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil; Programa de Pós-graduação em Nanociências, Universidade Franciscana, Santa Maria, RS, Brazil.
Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Porto, Portugal.
J Mol Graph Model. 2019 May;88:121-127. doi: 10.1016/j.jmgm.2019.01.007. Epub 2019 Jan 22.
Glutamate plays an important role in excitatory neurotransmission, learning, and memory processes, and under pathological conditions it is directly associated with several chronic neurological disorders, such as depression, epilepsy, schizophrenia, and Parkinson's. Therefore, the detection and quantification of Glutamate is important for the rapid diagnosis of these diseases. Using first principles and molecular docking simulations we have evaluated the energetic, structural, and binding properties of graphene derivatives, such as pristine graphene (pristine-Gr) and oxidized graphene with carboxylic (Gr-COOH), carbonyl (Gr-COH), hydroxyl (Gr-OH), and epoxy (-O-) groups interacting with the glutamate neurotransmitter. The calculated binding affinity free energies from the docking complexes (glutamate-graphene family) suggest higher oxidized graphene-based glutamate molecular recognition than the pristine-Gr, with the following order of oxidized graphene derivatives according to ab initio results: (Gr-O∼Gr-COOH ∼ Gr-COH > Gr-OH)>pristine-Gr. Herein, the ab initio binding energies found for the glutamate-graphene family complexes are in the range of 0.24-0.80 eV. The configurations studied showed a biophysical adsorption regime without significant changes in the physico-chemical properties of the adsorbed glutamate neurotransmitter, in accordance with the general acceptance criteria of the detection systems.
谷氨酸在兴奋性神经递质传递、学习和记忆过程中起着重要作用，在病理条件下，它直接与几种慢性神经疾病有关，如抑郁症、癫痫、精神分裂症和帕金森病。因此，谷氨酸的检测和定量对这些疾病的快速诊断很重要。我们使用第一性原理和分子对接模拟评估了石墨烯衍生物，如原始石墨烯（原始-Gr）和氧化石墨烯的羧酸（Gr-COOH）、羰基（Gr-COH）、羟基（Gr-OH）和环氧（-O-）基团与谷氨酸神经递质的相互作用的能量、结构和结合特性。从对接复合物（谷氨酸-石墨烯家族）计算得到的结合亲和力自由能表明，氧化石墨烯基谷氨酸分子识别高于原始-Gr，根据从头算结果，氧化石墨烯衍生物的顺序为：（Gr-O∼Gr-COOH ∼ Gr-COH > Gr-OH)>原始-Gr。在此，对于谷氨酸-石墨烯家族复合物的从头算结合能在 0.24-0.80 eV 的范围内。所研究的构型表现出一种生物物理吸附状态，而被吸附的谷氨酸神经递质的物理化学性质没有显著变化，这符合检测系统的普遍接受标准。
