Influence of decoration with Si and Ge atoms on the sensitivity of boron nitride nanocone towards temozolomide anticance
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ORIGINAL RESEARCH
Influence of decoration with Si and Ge atoms on the sensitivity of boron nitride nanocone towards temozolomide anticancer drugs Lixiao Wei 1 & Jing Lei 1 & Tianwen Luo 2 & Liang Wu 3 Received: 13 April 2020 / Accepted: 23 June 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The nature of intermolecular interactions between BN nanocones (BNNCs) and temozolomide (TMZ) drug has been described by using Wiberg bond index (WBI) and natural bond orbital (NBO) analyses. The adsorption energy of TMZ on the Si and Gedecorated BNNCs were calculated to be about − 17.64 and − 16.47 kcal mol−1, respectively. Also, after TMZ adsorption, the band gap energy (Eg) value of Si (Ge)-decorated BNNCs has reduced significantly by about 51.41% (50.99%), increasing the electrical conductivity, while the Eg value of pristine BNNCs was slightly reduced after TMZ adsorption. It indicates that the Si (Ge)-decorated BNNCs compared to pristine state could be more appropriate candidate for TMZ detection and may be used in the electronic sensors. Furthermore, the work function of Si (Ge)-decorated BNNCs is influenced by the TMZ adsorption, and the work function of decorated and pristine BNNCs is reduced by about 32.42% and 4.15%, respectively. The nature of interactions between TMZ and BNNCs is noncovalent based on the WBI and NBO results. Keywords Born nitride . Molecular interactions . Recovery time . Sensor . Temozolomide
Introduction The widespread application of anticancer drugs has resulted in an upsurge in miscellaneous medical fields [1]. The pharmaceutical specificity of these types of drugs is of a great deal of importance regarding their critical biomedical factors [1]. Temozolomide (TMZ) as a standard anticancer drug has been extensively used in chemotherapy [2]. Designing a straightforward and less complicated technique to detect 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 [3]. Nanomaterials are the most suitable nominees for the
* Jing Lei [email protected] 1
Department of Pharmacy, Gansu Provincial Hospital, Lanzhou 730000, Gansu, China
2
Department of Pneumology, Gansu Provincial Hospital, Lanzhou 730000, Gansu, China
3
College of Science, North China University of Science and Technology, Tangshan, Hebei, China
detection of chemical species owing to their unique properties such as good stability, tiny size, large specific surface area, high biocompatibility, acceptable surface modification properties, and flexible lifespan [4–6]. Furthermore, as for the adjustable features that they have, several studies have been conducted on their wide range of applications [7]. Subsequently, nanomaterial-based detectors have drawn special attention due to their high sensitivity, quicker response, low price, and ability to directly detect TMZ in real-time. Nanocones have specific characteristi
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