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Morphological Determinants of Carbon Nanomaterial-Induced Amyloid Peptide Self-Assembly.

ABSTRACT: Hybridizing carbon nanomaterials (CNMs) with amyloid fibrils-the ordered nanostructures self-assembled by amyloidogenic peptides-has found promising applications in bionanotechology. Understanding fundamental interactions of CNMs with amyloid peptides and uncovering the determinants of their self-assembly structures and dynamics are, therefore, pivotal for enriching and enabling this novel class of hybrid nanomaterials. Here, we applied atomistic molecular dynamics simulations to investigate the self-assembly of two amyloid peptides-the amyloidogenic core residues 16-22 of amyloid-? (A?16-22) and the non-amyloid-? core of ?-synuclein (NACore68-78)-on the surface of carbon nanotubes (CNT) with different sizes and chirality. Our computational results showed that with small radial CNTs, both types of peptides could form ?-sheets wrapping around the nanotube surface into a supercoiled morphology. The angle between ?-strands and nanotube axes in the supercoil structure depended mainly on the peptide sequence and CNT radius, but also weakly on the CNT chirality. Large radial CNTs and the extreme case of the flat graphene nanosheet, on the other hand, could nucleate amyloid fibrils perpendicular to the surface. Our results provided new insights of hybridizing CNMs with amyloid peptides and also offered a novel approach to manipulate the morphology of CNM-induced amyloid assembly by tuning the surface curvature, peptide sequence, and molecular ratio between peptides and available CNM surface area, which may be useful in engineering nanocomposites with high-order structures.

SUBMITTER: Xing Y

PROVIDER: S-EPMC7076083 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Morphological Determinants of Carbon Nanomaterial-Induced Amyloid Peptide Self-Assembly.

Xing Yanting Y Sun Yunxiang Y Wang Bo B Ding Feng F

Frontiers in chemistry 20200310

Hybridizing carbon nanomaterials (CNMs) with amyloid fibrils-the ordered nanostructures self-assembled by amyloidogenic peptides-has found promising applications in bionanotechology. Understanding fundamental interactions of CNMs with amyloid peptides and uncovering the determinants of their self-assembly structures and dynamics are, therefore, pivotal for enriching and enabling this novel class of hybrid nanomaterials. Here, we applied atomistic molecular dynamics simulations to investigate the ...[more]

PMID: 32211382

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Project description:Rationale: Both spatial accuracy and temporal persistence are crucial in drug delivery, especially for anti-tumor intravenous nanomedicines, which have limited persistence due to their small particle sizes and easy removal from tumors. The present study takes advantage of morphological transformation strategy to regulate intravenous nanomedicines to display different sizes in different areas, achieving high efficient enrichment and long retention in lesions. Methods: We designed and synthesized functional doxorubicin-peptide conjugate nanoparticles (FDPC-NPs) consisting of self-assembled doxorubicin-peptide conjugates (DPCs) and an acidic-responsive shielding layer named the functional polylysine graft (FPG), which can regulate the assembly morphology of the DPCs from spherical DPC nanoparticles (DPC-NPs) to DPC-nanofibers (DPC-NFs) by preventing the assembly force from ?-? stacking and hydrogen bond between the DPC-NPs. The morphology transformation and particle changes of FDPC-NPs in different environments were determined with DLS, TEM and SEM. We used FRET to explore the enhanced retention effect of FDPC-NPs in tumor site in vivo. HPLC-MS/MS analytical method was established to analyze the biodistribution of FDPC-NPs in H22 hepatoma xenograft mouse model. Finally, the antitumor effect and safety of FDPC-NPs was evaluated. Results: The FDPC-NPs were stable in blood circulation and responsively self-assembled into DPC-NFs when the FDPC-NPs underwent the acid-sensitive separation of the shielding layer in a mildly acidic microenvironment. The FDPC-NPs maintained a uniform spherical size of 80 nm and exhibited good morphological stability in neutral aqueous solution (pH 7.4) but aggregated into a long necklace-like chain structure or a crosslinked fiber structure over time in a weakly acidic solution (pH 6.5). These acidity-triggered transformable FDPC-NPs prolonged the accumulation in tumor tissue for more than 5 days after a single injection and improved the relative uptake rate of doxorubicin in tumors 31-fold. As a result, FDPC-NPs exhibited a preferable anti-tumor efficacy and a reduced side effect in vivo compared with free DOX solution and DOX liposomes. Conclusions: Morphology-transformable FDPC-NPs represent a promising therapeutic approach for prolonging the residence time of drugs at the target site to reduce side effect and enhance therapeutic efficacy. Our studies provide a new and simple idea for the design of long-term delivery systems for intravenous chemotherapeutic drugs.

Project description:The structure-electroactivity relationship of graphene has been studied using coronene (Cor), polyaromatic hydrocarbon (PAH), and a subunit of graphene as a model system by chemically modified electrode approach. In general, graphene and PAH do not show any redox activity in their native form. Herein, we report a simple electrochemical approach for the conversion of electro-inactive coronene to a highly redox-active molecule (Cor-Redox; E°' = 0.235 ± 0.005 V vs Ag/AgCl) after being adsorbed on graphitic carbon nanomaterial and preconditioned at an applied potential, 1.2 V vs Ag/AgCl, wherein, the water molecule oxidizes to dioxygen via hydroxyl radical (•OH) intermediate, in acidic solution (pH 2 KCl-HCl). When the same coronene electrochemical experiment was carried out on an unmodified glassy carbon electrode, there was no sign of faradic signal, revealing the unique electrochemical behavior of the coronene molecule on graphitic nanomaterial. The Cor-Redox peak is found to be highly symmetrical (peak-to-peak potential separation of ?0 V tested by cyclic voltammetry (CV)) and surface-confined (?Cor-Redox = 10.1 × 10-9 mol cm-2) and has proton-coupled electron-transfer (?E°'/?pH = -56 mV pH-1) character. Initially, it was speculated that Cor is converted to a hydroxy group-functionalized Cor molecule (dihydroxy benzene derivative) on the graphitic surface and showed the electrochemical redox activity. However, physicochemical characterization studies including Raman, IR, transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), redox-site selective oxidation probe, cysteine (for dihydroxy benzene), radical scavenger ((2,2,6,6-tetramethylpiperidin-1-yl)oxyl, TEMPO), and scanning electrochemical microscopy (SECM) using ferricyanide redox couple have revealed that coronene cationic radical species like electroactive molecule is formed on graphitic material upon the electrochemical oxidation reaction at a high anodic potential. It has been proposed that •OH generated as an intermediate species from the water oxidation reaction is involved in the coronene cationic radical species. Studies on coronene electrochemical reaction at various carbon nanomaterials like multiwalled carbon, single-walled carbon, graphite, graphene oxide, and carbon nanofiber revealed that graphitic structure (without any oxygen functional groups) and its ?-? bonding are key factors for the success of the electrochemical reaction. The coronene molecular redox peak showed an unusual electrocatalytic reduction of hydrogen peroxide similar to the peroxidase enzyme-biocatalyzed reduction reaction in physiological solution.

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Morphological Determinants of Carbon Nanomaterial-Induced Amyloid Peptide Self-Assembly.

Publications

Morphological Determinants of Carbon Nanomaterial-Induced Amyloid Peptide Self-Assembly.

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