Boron nitride nanotubes as a nanotransporter for anti-cancer docetaxel drug in water/ethanol solution

Mirhaji, Elnaz; Afshar, Mina; Rezvani, Somayye; Yoosefian, Mehdi

doi:10.1016/j.molliq.2018.08.142

Cited by 52 publications

(17 citation statements)

References 31 publications

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“…For instance, Mirhaji et al studied the effect of water/ethanol ratio on the encapsulation process of the anticancer drug of docetaxel inside the Armchair BNNT (13,13) utilizing molecular dynamics (MD) simulation. 36 The Lennard-Jones energies calculated for the systems of BNNT-docetaxel attained at water/ethanol ratio of 60%, and 75% were 0 and −239 kcal•mol −1 , respectively. Moreover, van der Waals (vdW) interaction between docetaxel and the BNNT took minimum at these ratios.…”

Section: Introductionmentioning

confidence: 96%

α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

Dehaghani

Yousefi

Bagheri

et al. 2021

IJN

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Introduction Antimicrobial peptides are potential therapeutics as anti-bacteria, anti-viruses, anti-fungi, or anticancers. However, they suffer from a short half-life and drug resistance which limit their long-term clinical usage. Methods Herein, we captured the encapsulation of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) (20,20) and its release due to subsequent insertion of BNNT (14,14) with molecular dynamics simulation. Results The peptide-BNNT (20,20) van der Waals (vdW) interaction energy decreased to −270 kcal·mol −1 at the end of the simulation (15 ns). However, during the period of 0.2–1.8 ns, when half of the peptide was inside the nanotube, the encapsulation was paused due to an energy barrier in the vicinity of BNNT and subsequently the external intervention, such that the self-adjustment of the peptide allowed full insertion. The free energy of the encapsulation process was −200.12 kcal·mol −1 , suggesting that the insertion procedure occurred spontaneously. Discussion Once the BNNT (14,14) entered into the BNNT (20,20), the peptide was completely released after 83.8 ps. This revealed that the vdW interaction between the BNNT (14,14) and BNNT (20,20) was stronger than between BNNT (20,20) and the peptide; therefore, the BNNT (14,14) could act as a piston pushing the peptide outside the BNNT (20,20). Moreover, the sudden drop in the vdW energy between nanotubes to the value of the −1300 Kcal·mol −1 confirmed the self-insertion of the BNNT (14,14) into the BNNT (20,20) and correspondingly the release of the peptide.

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Section: Introductionmentioning

confidence: 96%

α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

Dehaghani

Yousefi

Bagheri

et al. 2021

IJN

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“…It is well established that simulations can be highly useful in developing novel and smart nanomedicine systems. In this regard, many efforts have been devoted to exploiting Molecular Dynamics (MD) (31)(32)(33)(34)(35), Density Functional Theory(DFT) (36), and Machine Learning (37)(38)(39) in discovering emerging and smart drug nanocarriers. Shariatinia and Mazloom-Jalali (40) perused the graphene containing chitosan as a carrier of anticancer ifosfamide drug through MD, in which, the N-doped graphene/chitosan was suggested as an effective drug carrier.…”

Section: Introductionmentioning

confidence: 99%

Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

et al. 2020

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Purpose The aim of this study was to introduce a smart and responsive drug carrier for Doxorubicin (DOX) and Paclitaxel (PAX) for desirable therapeutic application. Method Loading and releasing of DOX and PAX from smart and pH-sensitive functionalized single-walled carbon nanotube (SWCNTs) and graphene carriers have been simulated by molecular dynamics. The influences of chitosan polymer on proposed carriers have been studied, and both carriers were functionalized with carboxyl groups to improve the loading and releasing properties of the drugs. Results The results showed that DOX could be well adsorbed on both functionalized SWCNTs and graphene. In contrast, there was a weak electrostatic and Van der Waals interaction between both these drugs and carriers at cancerous tissues, which is highly favorable for cancer therapy. Adding trimethyl chitosan (TMC) polymer to carriers facilitated DOX release at acidic tissues. Furthermore, at blood pH, the PAX loaded on the functionalized SWCNTs carrier represented the highest dispersion of the drug while the DOX-graphene showed the highest concentration of the drug at a point. In addition, the mean-square displacement (MSD) results of PAX-graphene indicated that the PAX could be adsorbed quickly and be released slowly. Finally, functionalized graphene-TMC-PAX is a smart drug system with responsive behavior and controllable drug release, which are essential in cancer therapy. Conclusion Simultaneous application of the carboxyl group and TMC can optimize the pH sensitivity of the SWCNTs and graphene to prepare a novel and smart drug carrier for cancer therapy.

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“…Thus, nanostructures have chemical and physical features that are characteristic of neither atomic nor mass equivalents [8]. Therefore, different studies have been realized for the production and characterization of h-BN in its forms such as nanotubes [9][10][11], fullerenes [12], nano-cones [13], nano-capsules [14,15], and nanoparticles [16,17] and the superior features of h-BN and the advantages of nanotechnology have been tried to be combined. Recently, limited studies have been published on the BN using PVA as a matrix.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the mechanical features of poly(vinyl) alcohol nanofibers with the addition of boron nitride

Gergeroglu¹,

Sakar²,

Ghorbanpoor³

et al. 2020

Journal of Boron

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Improvement of nano-sized products with boron additives with remarkable properties has become a popular trend for many different application areas. Here, we have reported an efficient poly(vinyl alcohol) (PVA) based composite nanofiber which was functionalized with the hexagonal boron nitride (h-BN) via electrospinning technique, for the first time as far as known, for body-armor and protective clothing applications. PVA-based composite nanofibers containing h-BN with a diameter of approximately 326 nm have shown significant mechanical features compared to pure PVA nanofibers with a diameter of about 223 nm. Mechanical features were investigated by nanoindentation and the results of nanoindentation demonstrated that the elastic modulus of PVA nanofibers increased by 77%, and hardness values of polymeric nanofibers reached ten times more, by the addition of h-BN. FTIR and XRD characterizations approved that there is no chemical change of h-BN when it was integrated into the PVA based composite nanofibers. We exceptionally believe that the achieved results offer a potential lightness and cost-effective strategy for body armor and protective clothing applications in contrast to boron carbide-based body armor products, which have main problems such as weightiness and high-priced.

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Boron nitride nanotubes as a nanotransporter for anti-cancer docetaxel drug in water/ethanol solution

Cited by 52 publications

References 31 publications

α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

Enhancing the mechanical features of poly(vinyl) alcohol nanofibers with the addition of boron nitride

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