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

Dehaghani, Maryam Zarghami; Yousefi, Farrokh; Bagheri, Babak; Seidi, Farzad; Mashhadzadeh, Amin Hamed; Rabiee, Navid; Zarrintaj, Payam; Mostafavi, Ebrahim; Saeb, Mohammad Reza; Kim, Yeu Chun

doi:10.2147/ijn.s313855

Cited by 10 publications

(4 citation statements)

References 69 publications

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“…In another work done by Veclani et al [ 54 ], a negative value of free energy equaling to −9.5 kcal·mol −1 was referred to the spontaneous adsorption process of ciprofloxacin on the surface of CNT. A similar spontaneous phenomenon was reported in a recent work [ 55 ], so that the peptide HA-FD-13 was completely inserted in the cavity of BNNT with the free energy of −200.12 kcal·mol −1 .…”

Section: Resultssupporting

confidence: 83%

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

et al. 2021

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Introduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising nanocarriers that provide the cargo with a large inner volume for encapsulation. However, understanding the insertion process of the anti-cancer drugs into the nanotubes and demonstrating drug-nanotube interactions starts with theoretical analysis. Methods: First, interactions parameters of the atoms of 5-FU were quantified from the DREIDING force field. Second, the storage capacity of BNNT (8,8) was simulated to count the number of drugs 5-FU encapsulated inside the cavity of the nanotubes. In terms of the encapsulation process of the one drug 5-FU into nanotubes, it was clarified that the drug 5-FU was more rapidly adsorbed into the cavity of the BNNT compared with the CNT due to the higher van der Waals (vdW) interaction energy between the drug and the BNNT. Results: The obtained values of free energy confirmed that the encapsulation process of the drug inside the CNT and BNNT occurred spontaneously with the free energies of −14 and −25 kcal·mol−1, respectively. Discussion: However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil®) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.

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Section: Resultssupporting

confidence: 83%

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

et al. 2021

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“…[ 51,52 ] They are available in the form of nanoplatelets, nanotubes, and spherical nanoparticles. [ 53 ]…”

Section: Introductionmentioning

confidence: 99%

Thermally conductive and mechanically strengthened bio‐epoxy/boron nitride nanocomposites: The effects of particle size, shape, and combination

et al. 2022

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Bio-epoxy composites containing boron nitride (BN) particles with different size and shape (0D spherical micro-and nanoparticles, 1D nanotubes (T), and 2D nanosheets (S)) are prepared and revealed appropriate thermal conductivity, thermal stability, and mechanical properties. Systems containing one or two BN nanoparticles showed evenly dispersed structures because of applying high-shear, ultrasonic, or combination of these methods. Microscopic analysis proved that high-shear assisted ultrasonic technique ended up in an homogeneously dispersed BN nanoparticles in the epoxy matrix. The combination of platelet-like and tubular nanoparticles synergistically enhanced both the thermal stability and thermal conductivity of epoxy. Differential scanning calorimetry (DSC) thermographs appeared a sharp peak demonstrating excessive thermal energy released because of network formation of BN conductive fillers. The bi-oepoxy containing equal weight fractions of T and S (1:1 w/w ratio) showed the highest thermal conductivity and tensile strength values of 2.21 W/m.K and 80 MPa, respectively. In conclusion, properties of epoxy nanocomposites are affected by the filler network formation, such that conductive incorporation of 3 wt.% of BN platelet-like and nanotubes increased thermal conductivity up to 1400% and mechanical properties up to 50% with respect to the neat epoxy.

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“…Branched amphiphilic peptide capsules have been studied for cellular uptake and retention of encapsulated solutes [20]. Moreover, in a study using molecular dynamics simulation, the encapsulation process and release behavior of an alpha-helical antimicrobial peptide was evaluated [21]. Thus, APs are being actively studied in basic formulations and biomedical applications.…”

Section: Introductionmentioning

confidence: 99%

Enzyme-Responsive Amphiphilic Peptide Nanoparticles for Biocompatible and Efficient Drug Delivery

Song

Choi

2022

Pharmaceutics

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Self-assembled peptide nanostructures recently have gained much attention as drug delivery systems. As biomolecules, peptides have enhanced biocompatibility and biodegradability compared to polymer-based carriers. We introduce a peptide nanoparticle system containing arginine, histidine, and an enzyme-responsive core of repeating GLFG oligopeptides. GLFG oligopeptides exhibit specific sensitivity towards the enzyme cathepsin B that helps effective controlled release of cargo molecules in the cytoplasm. Arginine can induce cell penetration, and histidine facilitates lysosomal escape by its buffering capacity. Herein, we propose an enzyme-responsive amphiphilic peptide delivery system (Arg-His-(Gly-Phe-Lue-Gly)3, RH-(GFLG)3). The self-assembled RH-(GFLG)3 globular nanoparticle structure exhibited a positive charge and formulation stability for 35 days. Nile Red-tagged RH-(GFLG)3 nanoparticles showed good cellular uptake compared to the non-enzyme-responsive control groups with d-form peptides (LD (LRH-D(GFLG)3), DL (DRH-L(GFLG)3), and DD (DRH-D(GFLG)3). The RH-(GFLG)3 nanoparticles showed negligible cytotoxicity in HeLa cells and human RBCs. To determine the drug delivery efficacy, we introduced the anticancer drug doxorubicin (Dox) in the RH-(GFLG)3 nanoparticle system. LL-Dox exhibited formulation stability, maintaining the physical properties of the nanostructure, as well as a robust anticancer effect in HeLa cells compared to DD-Dox. These results indicate that the enzyme-sensitive RH-(GFLG)3 peptide nanoparticles are promising candidates as drug delivery carriers for biomedical applications.

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

Cited by 10 publications

References 69 publications

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

Thermally conductive and mechanically strengthened bio‐epoxy/boron nitride nanocomposites: The effects of particle size, shape, and combination

Enzyme-Responsive Amphiphilic Peptide Nanoparticles for Biocompatible and Efficient Drug Delivery

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