Encapsulation capacity and natural payload delivery of an anticancer drug from boron nitride nanotube

Abstract

The behavior of confined anticancer carboplatin (CPT) molecules in a single (10, 10) boron nitride nanotube (BNNT) was studied by means of molecular dynamics simulations. Our study revealed a very large storage capacity of BNNT. Analysis of the energy profiles depending on the number of confined molecules, and on their spatial organization allowed us to quantify the ability of BNNT to vectorize CPT. Indeed, BNNT despite its small radius presented a large inner volume that favored stable encapsulation of multiple active anticancer molecules. Moreover, in our molecular dynamics simulations, the empty BNNT and the BNNT filled with CPT diffused spontaneously to the cell membrane and were able to passively enter inside lipid bilayers by a lipid-assisted mechanism. This property has been used to deliver naturally anticancer drugs to cellular targets. Using this enhanced drug delivery system, we have provided a definitive solution to the problem of drug release and have thus opened up a new way of targeting cancer cells. Indeed, regardless of the mode of action of the platinum complex towards the cell, the delivery of the drug on site should limit the side effects of the drug.

Purification of Boron Nitride Nanotubes Enhances Biological Application Properties

“…Both cell viability and apoptosis data indicate that the purification of BNNTs in dispersed or nondispersed form reduces their cytotoxicity compared to nonpurified BNNTs. Next, we determined the hydrophobic drug encapsulation ability, as both CNTs and BNNTs have potential applications as drug carriers [38,39]. Hydrophobic anticancer small molecule CPT was used to test encapsulation efficiency of BNNTs and pBNNTs.…”

Functionalized Boron Nitride Applications in Biotechnology

“…This diffusion process was energetically favorable to the system due to the contribution of different energy component combinations. According to these results, the possibility of BNNT-OH as a specific ligand for cancer cells allows the more precise encapsulated drug delivery in cell membranes [85]. Table 1.…”

“…These theoretical results showed that the therapeutic Pt (IV) complex was not affected when it was attached onto BNNTs [84]. In another work, Khalifi et al also demonstrated theoretical results about the use of BNNT particles as carrying drug insertion into to the lipid bilayer [85]. They studied a single-walled BNNT armchair (10,10) with diameter 13.94 Å and length 21.32 Å (also saturated with -OH groups) with its extremities encapsulated with carboplatin (CPt) in ionized solvated ambient to mimic a biological environment.…”

“…The BNNT-CPt complex can move freely, and a bilipid membrane (BM) is formed by 656 molecules of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine. It was applying DFT method conjugated with classical molecular mechanics [85]. The rapid diffusion of the BNNT-CPt complex toward BM with increased BNNT-CPt hydrophilicity due to surface of BNNT-OH was observed.…”

On the perfect diameter condition to optimize the antibiotic nanoencapsulation: case of gramicidin

“…The quality and the control of the inner part of the nanopore could thus be managed and could yield to the creation of biomimetic nanopore when ionic channel will be translocated inside the nanopore. We can also imagine that the new biomimetic channel developed in this way could be used as a future cargo to transport the encapsulated drug until its target in order to repair or to ameliorate the current medical treatments [28][29][30][31]. The development of high performing calculations allows now to study in global realistic view any system and to predict in a relatively low error the behavior of complex system.…”