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A computational study on the thioguanine drug interaction with silicon carbide graphyne-like nanosheets

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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.

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Acknowledgements

Science and Technology Innovation Project of Colleges and Universities in Shanxi Province (Serial number: 2020L0382).

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Author notes

  1. Yukun Shen and Yupu Shen contributed equally to this work. They are co-first authors.

Authors and Affiliations

  1. Department of Biomedical Engineering, Changzhi Medical College, Changzhi, 046000, Shanxi, China

    Yukun Shen & Chunhua Shi

  2. Radiotherapy Department, Heping Hospital Affiliated To Changzhi Medical College, Changzhi, 046000, Shanxi, China

    Yupu Shen

  3. Medical Genetics, Changzhi City Maternal and Child Health Care Hospital, Changzhi, 046000, Shanxi, China

    Longjiao Zhang

  4. Cancer Research Center, Semnan University of Medical Sciences, Semnan, Iran

    Majid Eslami

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  1. Yukun Shen
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  2. Yupu Shen
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  3. Longjiao Zhang
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  4. Chunhua Shi
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  5. Majid Eslami
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Correspondence to Chunhua Shi.

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Shen, Y., Shen, Y., Zhang, L. et al. A computational study on the thioguanine drug interaction with silicon carbide graphyne-like nanosheets. Monatsh Chem 151, 1797–1804 (2020). https://doi.org/10.1007/s00706-020-02706-2

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  • DOI: https://doi.org/10.1007/s00706-020-02706-2

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