Adsorption of temozolomide chemotherapy drug on the pristine BC 3 NT: quantum chemical study
- PDF / 2,507,971 Bytes
- 7 Pages / 595.276 x 790.866 pts Page_size
- 84 Downloads / 187 Views
ORIGINAL PAPER
Adsorption of temozolomide chemotherapy drug on the pristine BC3NT: quantum chemical study Junling Zhu1,2 · Zhi Lu3 · Xu Jing1,2 · Xiaowen Wang1,2 · Qingshan Liu4 · Liang Wu5 Received: 1 April 2020 / Accepted: 27 May 2020 © Institute of Chemistry, Slovak Academy of Sciences 2020
Abstract Calculations based on the density functional theory were performed to evaluate the electrical response of B C3 nanotube (BC3NT) to temozolomide (TMZ) drug. Pristine B C3NT 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 B C3NT 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. Keywords Sensor · Temozolomide · Adsorption energy · Electrical response and work function
Introduction The widespread application of anticancer drugs has resulted in an upsurge in miscellaneous medical fields (Selvaraj and Alagar 2007). The pharmaceutical specificity of these types of drugs is of a great deal of importance regarding their critical biomedical factors (Selvaraj and Alagar 2007). Temozolomide (TMZ) as a standard anticancer drug has been extensively used in chemotherapy (Stupp et al. 2009). Designing a straightforward and less complicated technique to detect * Xiaowen Wang [email protected]; [email protected] * Liang Wu [email protected] 1
College of Food Science and Engineering, Shanxi Agricultural University, Jinzhong City 030600, Shanxi Province, China
2
Shanxi Functional Food Research Institute, Jinzhong City 030600, Shanxi Province, China
3
Changzhi Vocational Technical College, Changzhi City 046000, Shanxi Province, China
4
Institute of Sorghum Research, Shanxi Province, Shanxi Academy of Agricultural Sciences, Jinzhong City 030600, China
5
University of Shanghai for Science and Technology, Shanghai, China
TMZ in biological media is of a great deal of importance regarding large scale therapeutic application of TMZ with maximum therapeutic effects and negligible side effects. Several analytical methods of TMZ detection have been reported (Marino et al. 2019). Nanomaterials are the most promising candidates to detect chemical and biological species due to some superior properties such as high stability, small size, high specific surface area, high biocompatibility, suitable surface modification property, and adjustable lifetime (Hibino et al. 2009; Hoshino et al. 2004; Lee et al. 2010). Additionally, a wide range of medical application of these materials has been reported regarding their controllable features (Hubbell and Chilkoti 2012).
Data Loading...
