Abstract

6-Thioguanine (6-TG) drug is commonly used for the treatment of inflammatory bowel disease, acquired immune deficiency syndrome, Crohn’s disease, and childhood acute lymphoblastic leukaemia. However, a high dose of 6-TG may cause severe side effects, including bone marrow depression and gastrointestinal complications. Two-dimensional nanomaterials have attracted the attention of researchers as chemical sensors for different biological molecules. Here, density functional theory calculations were performed to explore the interaction properties of 6-TG with a silicon carbide monolayer (SiCM) as well as noble metal (Au)-decorated SiCM (Au@SiCM) to elaborate on their potential application as electronic sensors. The sensing response of the SiCM to the 6-TG drug is very small (~ 3.9 at 298 K) because of a weak interaction with adsorption energy and charge transfer of − 0.15 eV and 0.03 |e|, respectively. An Au atom was preferentially adsorbed above a Si-C bond of the SiCM, releasing the energy of 3.79 eV. By the Au decoration, the 6-TG was strongly adsorbed onto the Au@SiCM with adsorption energy of − 0.79 eV and the sensing response increased to 384.0. The recovery time for the 6-TG desorption from the Au@SiCM surface was obtained to be 2.3 s. Consequently, the Au@SiCM can transform the existence of 6-TG molecules into electrical signals and it may potentially be applied as an electronic sensor for the recognition of the 6-TG drug.

Graphic abstract

中文翻译：

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硫鸟嘌呤药物与碳化硅石墨烯样纳米片相互作用的计算研究

摘要

6-硫鸟嘌呤（6-TG）药物通常用于治疗炎症性肠病，获得性免疫缺陷综合症，克罗恩氏病和儿童急性淋巴细胞白血病。但是，高剂量的6-TG可能会导致严重的副作用，包括骨髓抑制和胃肠道并发症。二维纳米材料作为不同生物分子的化学传感器已引起研究人员的关注。在这里，进行密度泛函理论计算以探索6-TG与碳化硅单层（SiCM）以及贵金属（Au）装饰的SiCM（Au @ SiCM）的相互作用特性，以阐述其在电子传感器中的潜在应用。SiCM对6-TG药物的感应响应非常小（〜3。9在298 K时）是因为与吸附能的相互作用较弱，电荷转移分别为-0.15 eV和0.03 | e |。Au原子优先吸附在SiCM的Si-C键上方，释放出3.79 eV的能量。通过Au装饰，6-TG以-0.79 eV的吸附能量强烈吸附在Au @ SiCM上，传感响应提高到384.0。从Au @ SiCM表面解吸6-TG的恢复时间为2.3 s。因此，Au @ SiCM可以将6-TG分子的存在转化为电信号，并且有可能被潜在地用作识​​别6-TG药物的电子传感器。6-TG以-0.79 eV的吸附能强烈吸附在Au @ SiCM上，传感响应提高到384.0。从Au @ SiCM表面解吸6-TG的恢复时间为2.3 s。因此，Au @ SiCM可以将6-TG分子的存在转化为电信号，并且有可能被潜在地用作识​​别6-TG药物的电子传感器。6-TG以-0.79 eV的吸附能强烈吸附在Au @ SiCM上，传感响应提高到384.0。从Au @ SiCM表面脱附6-TG的恢复时间为2.3 s。因此，Au @ SiCM可以将6-TG分子的存在转化为电信号，并且有可能被潜在地用作识​​别6-TG药物的电子传感器。

图形摘要