ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Adsorption of temozolomide chemotherapy drug on the pristine BC₃NT: quantum chemical study

Junling Zhu, Zhi Lu, Xu Jing, Xiaowen Wang, Qingshan Liu, and Liang Wu

College of Food Science and Engineering, Shanxi Agricultural University, Jinzhong City, China

E-mail: mngzxa@163.com

Received: 1 April 2020  Accepted: 27 May 2020

Abstract:

Calculations based on the density functional theory were performed to evaluate the electrical response of BC₃ 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.

Keywords: Sensor; Temozolomide; Adsorption energy; Electrical response and work function

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-020-01232-z

Chemical Papers 74 (12) 4525–4531 (2020)