Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule
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ORIGINAL RESEARCH
Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule A. M. Rodrigues1 · A. R. Palheta‑Júnior1 · M. S. S. Pinheiro1 · A. M. R. Marinho2 · A. M. J. Chaves‑Neto3 · R. Gester4 · T. Andrade‑Filho4 Received: 13 July 2020 / Accepted: 3 October 2020 © Islamic Azad University 2020
Abstract We apply the Self-consistent-charge density-functional tight-binding method to study the encapsulation behavior of spilanthol in the armchair (n,n) (n = 4, 5, 6, 7, and 8) silicon carbide (SiC) and boron nitride (BN) nanotubes. Depending on the chirality, one can classify the interactions as physisorption or chemisorption. In addition, one distributes spilanthol in a linear or helical way along the axis of the nanotube. In systems containing BN nanotubes, one can modulate the charge transfer via changing the chirality of the system. The strongest interaction occurs when one traps a spilanthol molecule inside of (5,5) SiC nanotube. Our results show that the properties of the Spilanthol–carrier complexes are suitable for applications in medicine and also for electronics. Graphic abstract
Keywords Spilanthol · Boron nitride nanotube · Silicon carbide nanotube · Drug delivery · SCC-DFTB method
Introduction
* T. Andrade‑Filho [email protected] Extended author information available on the last page of the article
Spilanthol (SP) (N-isobutyl-2E,6Z,8E-decatrienamide) (Fig. 1) is an unsaturated alkamide with a moderately polar amide and a less polar fatty acyl groups [1]. Spilanthol is the main biological constituent extracted from an Amazonian plant known as Jambú (SPILANTHES ACMELLA L.
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Journal of Nanostructure in Chemistry
Fig. 1 Relaxed structure of Spilanthol. Color code: C brown; N blue; H white and O red
MURRAY) [2]. Thanks to its biological and pharmacological effects, such as analgesic, neuroprotective, antioxidant, antimutagenic, anticancer, anti-wrinkle, anti-inflammatory, antimicrobial, antifungal, and insecticide, the medical community and the industry have arisen a huge interest in spilanthol [1, 3]. One explores the possibility of replacing the Botox with spilanthol in the cosmetics industry since spilanthol can prevent wrinkle formation [4]. Molecular weight and melting point are some physicochemical properties that show the feasibility of the use of SP in transdermal drug delivery network applications [3]. Carbon nanotubes (CNTs) have been called high-potential nanovectors for drug distribution owing to their large inner diameter [5]. However, the well-known toxicity of this 1D system inhibits its massive use in such applications [6]. Thus, it is necessary to search for new biochemically inert (nontoxic) drug delivery carriers. It is worth mentioning that over the years, the search for new drug delivery carriers has increased. Such action has contributed to the discovery of two new nontoxic carriers: Boron nitride (BN) and silicon carbide (SiC) nanotubes. Boron nitride nanotubes (BNNTs) has been used in several applications
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