This article presents data on the synthesis, identification, computer simulation and biocompatibility of graphene oxide (GO) functionalized with L-cysteine (GFC). It was determined that GO reacts with L-cysteine in two different ways: in an alkaline medium, L-cysteine reduces functional groups on the surface and at the boundaries of GO; with heating and the use of thionyl chloride, L-cysteine covalently attaches to GO through carboxylic groups only at the boundaries. The identification of GO, reduced graphene oxide and GFC was performed using various physicochemical methods, including infrared spectroscopy, Raman spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy, thermogravimetric analysis, scanning electron microscopy and high-resolution transmission electron microscopy. Biocompatibility experiments included erythrocyte hemolysis, platelet aggregation, photodynamic and antiradical activity, binding to human serum albumin, and geno- and cytotoxicity studies. Applying density functional theory and molecular dynamics allowed us to obtain the structural and dynamic characteristics of a GFC–water binary system.

本文介绍了用L-半胱氨酸（GFC）功能化的氧化石墨烯（GO）的合成，鉴定，计算机模拟和生物相容性的数据。已经确定GO以两种不同方式与L-半胱氨酸反应：在碱性介质中，L-半胱氨酸还原了GO表面和边界处的官能团。在加热和使用亚硫酰氯的情况下，L-半胱氨酸仅通过边界处的羧基共价附于GO。GO，还原型氧化石墨烯和GFC的鉴定使用多种物理化学方法进行，包括红外光谱，拉曼光谱，X射线衍射，X射线光电子能谱，热重分析，扫描电子显微镜和高分辨率透射电子显微镜。生物相容性实验包括红细胞溶血，血小板聚集，光动力和抗自由基活性，与人血清白蛋白的结合以及基因和细胞毒性研究。应用密度泛函理论和分子动力学使我们能够获得GFC-水二元系统的结构和动力学特征。