Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations
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Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations Jonatan I. Sánchez S.1 · J. F. Rivas‑Silva1 · Dolores García‑Toral2 Received: 6 May 2020 / Accepted: 18 August 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract We study the encapsulation of anticancer drug, where a Carboplatin molecule gets inside a BN nanotube (14,0), via DFT and semiempirical method PM7-based calculations. In particular, we analyze the multipolar electric and non-covalent interactions among molecules inside a solvent, which may provide some insight into the role of physicochemical properties of these compounds in the biochemical environment. We calculate the electric dipole in BNNTs of various chiralities utilizing different functionals in order to show which of them would be appropriate to design a reliable drug delivery system. By means of an NCI analysis, we describe the interactions of functionalized (14,0) zigzag BNNT filled with a Carboplatin molecule. Our results show that the nanotube can act as a suitable drug delivery vehicle in the biological environment and that it is unaffected when adsorbed inside a BNNT in the presence of an aqueous solvent. Keywords BNNT · Anticancer drug · NCI analysis · Dipole moment · Solvation energy · Van der Waals
1 Introduction The proposal of new theories to predict drug behavior, detection of substances for the control of toxicity in the blood, health monitoring, and construction of new connective tissues is fundamentally based on quantum chemistry methods. On the other hand, the design of new drug delivery devices for different therapeutic agents has been a research subject of great interest. Boron nitride nanotubes (BNNTs) are some of the most promising materials for biomedical applications due to their solubility and high chemical stability [1]. In 1994, Rubio et al. showed theoretically the feasibility of forming BNNTs by using DFT (density functional theory) methods [2]. One year later, Chopra et al. showed experimentally the stability of this nanostructure [3]. Among the * Jonatan I. Sánchez S. [email protected] J. F. Rivas‑Silva [email protected] Dolores García‑Toral [email protected] 1
IFUAP, Benemérita Universidad Autonoma de Puebla, Puebla, Mexico
Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Puebla, México
2
most important properties of that these materials possess is their large bandgap, around ∼ 5.5 eV , which is independent of the nanotube diameter of chirality [4]. BNNTs exhibit interesting properties compared with CNTs (carbon nanotubes) such as high thermal conductivity, excellent mechanical properties [5–7], and good resistance to oxidation [8–10]. Previous works showed that BNNTs are non-toxic and were found to efficiently functionalize with proteins, thereby giving rise to biological applications [1, 11–13]. Farmanzadeh et al. showed that zigzag enantiomer of BNNT has a higher solubility compared to the armchair one [1]. These proper
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