A computational study on the thioguanine drug interaction with silicon carbide graphyne-like nanosheets
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ORIGINAL PAPER
A computational study on the thioguanine drug interaction with silicon carbide graphyne‑like nanosheets Yukun Shen1 · Yupu Shen2 · Longjiao Zhang3 · Chunhua Shi1 · Majid Eslami4 Received: 27 June 2020 / Accepted: 22 October 2020 © Springer-Verlag GmbH Austria, part of Springer Nature 2020
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
Keywords Adsorption · Decoration · Sensor · SiC nanosheet Yukun Shen and Yupu Shen contributed equally to this work. They are co-first authors.
Introduction
* Chunhua Shi [email protected]
6-Thioguanine (6-TG) is the most commonly used drug to treat inflammatory bowel disease, acquired immune deficiency syndrome, Crohn’s disease, and childhood acute lymphoblastic leukaemia [1]. However, a high dose of 6-TG may cause adverse impacts in the body, including bone marrow depression and gastrointestinal complications [2]. Hence, developing a quick response, low-cost, accurate, sensitive, and simple methodology for determining the 6-TG drug in blood and biological fluids is of critical importance. Recently, different analytical methods have been developed
1
Department of Biomedical Engineering, Changzhi Medical College, Changzhi 046000, Shanxi, China
2
Radiotherapy Department, Heping Hospital Affiliated To Changzhi Medical College, Changzhi 046000, Shanxi, China
3
Medical Genetics, Changzhi City Maternal and Child Health Care Hospital, Changzhi 046000, Shanxi, China
4
Cancer Research Center, Semnan University of Medical Sciences, Semnan, Iran
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for 6-TG detection, including surface-enhanced Raman spectroscopy, mass spectro
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