Adsorption of temozolomide chemotherapy drug on the pristine BC3NT: quantum chemical study
文献类型： 外文期刊
作者： Zhu, Junling 1 ; Lu, Zhi 3 ; Jing, Xu 1 ; Wang, Xiaowen 1 ; Liu, Qingshan 4 ; Wu, Liang 5 ;
作者机构： 1.Shanxi Agr Univ, Coll Food Sci & Engn, Jinzhong City 030600, Shanxi, Peoples R China
2.Shanxi Funct Food Res Inst, Jinzhong City 030600, Shanxi, Peoples R China
3.Changzhi Vocat Tech Coll, Changzhi City 046000, Shanxi, Peoples R China
4.Shanxi Acad Agr Sci, Inst Sorghum Res, Jinzhong City 030600, Shanxi, Peoples R China
5.Univ Shanghai Sci & Technol, Shanghai, Peoples R China
关键词： Sensor; Temozolomide; Adsorption energy; Electrical response and work function
期刊名称：CHEMICAL PAPERS （ 影响因子：2.097； 五年影响因子：1.831 ）
ISSN： 2585-7290
年卷期： 2020 年 74 卷 12 期
页码：
收录情况： SCI
摘要： Calculations based on the density functional theory were performed to evaluate the electrical response of BC(3)nanotube (BC3NT) to temozolomide (TMZ) drug. Pristine BC3NT is shown to have a noticeable tendency toward the TMZ molecules, and the adsorption energy for the most stable configuration is about - 18.84 kcal/mol. By adsorption of TMZ on the BC3NT surface, the HOMO-LUMO gap of BC3NT dramatically decreases from 2.37 to 1.36 eV, so the electrical conductivity is increased noticeably. Furthermore, the work function of BC3NT is influenced by the TMZ adsorption, which substantially alters the field emission electron current from its surface and reveals that it could also be a work function-based sensor for the detection of TMZ. The BC3NT has also the advantage of short recovery time about 2.93 ms for desorption of TMZ.
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