A Review of Nanotechnology-Enabled Fluorescent Chemosensors for Environmental Toxic Ion Detection.

This review examines the utilization of nanotechnology-based chemosensors for identifying environmental toxic ions. Over recent decades, the creation of nanoscale materials for applications in chemical sensing, biomedical, and biological analyses has emerged as a promising avenue. Nanomaterials play a vital role in improving the sensitivity and selectivity of chemosensors, thereby making them effective tools for monitoring and evaluating environmental contamination. This is due to their highly adjustable size- and shape-dependent chemical and physical properties. Nanomaterials possess distinct surface chemistry, thermal stability, high surface area, and large pore volume per unit mass, which can be harnessed for sensor development. The discussion encompasses different types of nanomaterials utilized in chemosensor design, LOD, their sensing mechanisms, and their efficacy in detecting specific toxic ions. Furthermore, the review explores the progress made, obstacles faced, and future prospects in this rapidly evolving field, highlighting the potential contributions of nanotechnology to the creation of robust sensing platforms for environmental monitoring.

Heterogenization of Ionic Liquid on Multiwalled Carbon Nanotubes for Lead(II) Ion Detection.

The presence of lead(II) ion poses a significant threat to water systems due to their toxicity and potential health hazards. The detection of Pb2+ ions in contaminated water is very crucial. The ionic liquid functionalized multiwalled carbon nanotubes (IL@MWCNT) nanocomposite was fabricated using ionic liquid (IL) 1-methyl-3-(4-sulfobutyl)-imidazolium chloride and multiwalled carbon nanotubes (MWCNTs) for detection of lead(II) ions. It is a novel method to heterogenize the layer of IL on the surface of MWCNTs. The XPS and FTIR analyses confirm that the ionic liquid is not decomposed during annealing process. Moreover, the XRD analysis shows the presence of MWCNTs and carbon quantum dots (CQDs). The HRTEM results exhibit the aggregation of MWCNTs with IL, and formation of small distorted round shaped flakes of CQDs. Further, the successful heterogenization of IL on the surface of MWCNTs is also confirmed by TGA-DSC analysis. The quenching phenomenon of nanocomposite was observed by UV-Visible spectroscopy. The nanocomposite exhibits high performance for the selective detection of lead(II) ions in comparison to other metal ions. The presence of lead(II) ions eventually reduced the intensity of absorption. A limit of detection (LOD) of 9.16 nM was attained for Pb2+ ions in a concentration range of 0-20 nM.

Fabrication of Highly Sensitive and Selective Nitrite Colorimetric Sensor Based on the Enhanced Peroxidase Mimetic Activity of Using Acetic Acid Capped Zinc Oxide Nanosheets.

Nitrite ions (NO2-), as one of the leading type-A inorganic-anion, showing significant-effects in the aquatic environment and also to humans health. Whereas, the higher uptake causes detrimental threat to human health leading to various chronic diseases, thus demanding efficient, reliable and convenient method for its monitoring. For this purpose, in the present research study we have fabricated the mimetic nonozyme like catalyst based colorimetric nitrite sensor. The acetic acid capped Zinc Oxide (ZnO) nanosheets (NSs) were introduce as per-oxidase mimetic like catalyst which shows high efficiency towards the oxidative catalysis of colorless tetramethylbenzidine (TMB) to oxidized-TMB (blue color) in the presence of Hydrogen-peroxide (H2O2). The present nitrite ions will stimulate the as formed oxidized-TMB (TMBox), and will caused diazotization reaction (diazotized-TMBox), which will not only decreases the peak intensity of UV-visible peak of TMBox at 652 nm but will also produces another peak at 446 nm called as diazotized-TMBox peak, proving the catalytic reaction between the nitrite ions and TMBox. Further, the prepared colorimetric sensor exhibits better sensitivity with a wider range of concentration (1 × 10-3-4.50 × 10-1 µM), lowest limit of detection (LOD) of 0.22 ± 0.05 nM and small limit of quantification (LOQ) 0.78 ± 0.05 nM having R2 value of 0.998. Further, the colorimetric sensor also manifest strong selectivity towards NO2- as compared to other interference in drinking water system. Resultantly, the prepared sensor with outstanding repeatability, stability, reproducibility, re-usability and its practicability in real water samples also exploit its diverse applications in food safety supervision and environmental monitoring.

Biphasic bone substitutes coated with PLGA incorporating therapeutic ions Sr2+ and Mg2+: cytotoxicity cascade and in vivo response of immune and bone regeneration.

The incorporation of bioactive ions into biomaterials has gained significant attention as a strategy to enhance bone tissue regeneration on the molecular level. However, little knowledge exists about the effects of the addition of these ions on the immune response and especially on the most important cellular regulators, the macrophages. Thus, this study aimed to investigate the in vitro cytocompatibility and in vivo regulation of bone remodeling and material-related immune responses of a biphasic bone substitute (BBS) coated with metal ions (Sr2+/Mg2+) and PLGA, using the pure BBS as control group. Initially, two cytocompatible modified material variants were identified according to the in vitro results obtained following the DIN EN ISO 10993-5 protocol. The surface structure and ion release of both materials were characterized using SEM-EDX and ICP-OES. The materials were then implanted into Wistar rats for 10, 30, and 90 days using a cranial defect model. Histopathological and histomorphometrical analyses were applied to evaluate material degradation, bone regeneration, osteoconductivity, and immune response. The findings revealed that in all study groups comparable new bone formation were found. However, during the early implantation period, the BBS_Sr2+ group exhibited significantly faster regeneration compared to the other two groups. Additionally, all materials induced comparable tissue and immune responses involving high numbers of both pro-inflammatory macrophages and multinucleated giant cells (MNGCs). In conclusion, this study delved into the repercussions of therapeutic ion doping on bone regeneration patterns and inflammatory responses, offering insights for the advancement of a new generation of biphasic calcium phosphate materials with potential clinical applicability.

Multifunctional surface of the nano-morphic PEEK implant with enhanced angiogenic, osteogenic and antibacterial properties.

Polyetheretherketone (PEEK) is a high-performance polymer suitable for use in biomedical coatings. The implants based on PEEK have been extensively studied in dental and orthopedic fields. However, their inherent inert surfaces and poor osteogenic properties limit their broader clinical applications. Thus, there is a pressing need to produce a multifunctional PEEK implant to address this issue. In response, we developed sulfonated PEEK (sPEEK)-Cobalt-parathyroid hormone (PTH) materials featuring multifunctional nanostructures. This involved loading cobalt (Co) ions and PTH (1-34) protein onto the PEEK implant to tackle this challenge. The findings revealed that the controlled release of Co2+ notably enhanced the vascular formation and the expression of angiogenic-related genes, and offered antimicrobial capabilities for sPEEK-Co-PTH materials. Additionally, the sPEEK-Co-PTH group exhibited improved cell compatibility and bone regeneration capacity in terms of cell activity, alkaline phosphatase (ALP) staining, matrix mineralization and osteogenic gene expression. It surpassed solely sulfonated and other functionalized sPEEK groups, demonstrating comparable efficacy even when compared to the titanium (Ti) group. Crucially, animal experiments also corroborated the significant enhancement of osteogenesis due to the dual loading of cobalt ions and PTH (1-34). This study demonstrated the potential of bioactive Co2+ and PTH (1-34) for bone replacement, optimizing the bone integration of PEEK implants in clinical applications.

Cu(II) Specifically Disassembles Insulin Amyloid Nanostructures via Direct Interaction with Cross-ß Fibrils.

In this work, we demonstrate direct evidence of the antiamyloid potential of Cu(II) ions against amyloid formation of insulin. The Cu(II) ions were found to efficiently disassemble the preformed amyloid nanostructures into soluble species and suppress monomer fibrillation under aggregation-prone conditions. The direct interaction of Cu(II) ions with the cross-ß structure of amyloid fibrils causes substantial disruption of both the interchain and intrachain interactions, predominantly the H-bonds and hydrophobic contacts. Further, the Cu(II) ions show a strong affinity for the aggregation-prone conformers of the protein and inhibit their spontaneous self-assembly. These results reveal the possible molecular mechanism for the antiamyloidogenic potential of Cu(II) which could be important for the development of metal-ion specific therapeutic strategies against amyloid linked complications.

Concurrent manipulation of competitive mechanisms to construct glutathione-stabilized gold nanocluster-based dual-channel molecular classifier for metal ions detection and information steganography.

Understanding charge transport in metal ion-mediated glutathione-stabilized gold nanoclusters (GSH-Au NCs) has proved difficult due to the presence of various competitive mechanisms, such as electron transfer (ET) and aggregation induction effect (AIE). In this paper, we present a dual-channel fluorescence (FL) and second-order Rayleigh scattering (SRS) sensing method for high-throughput classification of metal ions, relying on the competition between ET and AIE using GSH-Au NCs. The SRS signals show significant enhancement when Pb2+, Ag+, Al3+, Cu2+, Fe3+, and Hg2+ are present, as a result of the aggregation of GSH-Au NCs. Notably, the fluorescence signal exhibits the opposite trend. The FL intensities of GSH-Au NCs are enhanced by Pb2+, Ag+, and Al3+ through the AIE mechanism, while they are quenched by Cu2+, Fe3+, and Hg2+, which is dominated by the ET mechanism. By employing principal component analysis and hierarchical cluster analysis, these signals are transformed into unique fingerprints and Euclidean distances, respectively, enabling successful distinction of six metal ions and their mixtures with a low detection limit of 30 nM. This new strategy has successfully addressed interference from impurities in the testing of real water samples, demonstrating its strong ability to detect multiple metal ions. Impressively, we have achieved molecular cryptosteganography, which involves encoding, storing, and concealing information by transforming the selective response of GSH-Au NCs to binary strings. This research is anticipated to advance utilization of nanomaterials in logic sensing and information safety, bridging the gap between molecular sensors and information systems.

Impact of Zeeman and hyperfine interactions on the magnetic properties of paramagnetic metal Ions: III. Analysis of the local interactions in a single crystal of 173Yb3+ doped Y5SiO5.

The electron spin echo envelope modulation (ESEEM) technique is a direct method to probe the nuclear spin coherences induced by electron spin transitions. Recently, this approach was used to study an isotopically pure Y2SiO5 crystal doped with 173Yb3+ ions, and the presence of the Fermi contact interaction was proposed to explain the frequency comb detected in the two-pulse ESEEM experiment [Solovarov N. K. et al. JETP Letters 115 (6): 362-67]. Here we simulate the Fourier images of the ESEEM data. The numerical analysis shows that the modulation is mainly due to the nuclear spin coherences induced by the dipole-dipole interactions. However, the correlation between the experimental and simulated data is better when the super-hyperfine interactions of the nearby yttrium nuclei have an additional isotropic contribution. The analysis of the rescaled X-band ESEEM spectra shows that for the EPR transitions at magnetic fields > 100 mT, the main contribution to the modulation comes from the oscillations of the individual nuclei and the effect of interference between coherences originating from several nuclei is not strong. Further experiments to distinguish the sources of the echo modulation are discussed.

Comparison of the Impact of NaIO4-Accelerated, Cu2+/H2O2-Accelerated, and Novel Ion-Accelerated Methods of Poly(l-DOPA) Coating on Collagen-Sealed Vascular Prostheses: Strengths and Weaknesses.

Sensitive biomaterials subjected to surface modification require delicate methods to preserve their structures and key properties. These include collagen-sealed polyester vascular prostheses. For their functionalization, coating with polycatecholamines (PCAs) can be used. PCAs change some important biological properties of biomaterials, e.g., hydrophilicity, bioactivity, antibacterial activity, and drug binding. The coating process can be stimulated by oxidants, organic solvents, or process conditions. However, these factors may change the properties of the PCA layer and the matrix itself. In this work, collagen-sealed vascular grafts were functionalized with a poly(l-DOPA) (PLD) layer using novel seawater-inspired ion combination as an accelerator, compared to the sodium periodate, Cu2+/H2O2 mixture, and accelerator-free reference methods. Then, poly(l-DOPA) was used as the interface for antibiotic binding. The coated prostheses were characterized (SEM, FIB-SEM, FTIR, UV/vis), and their important functional parameters (mechanical, antioxidant, hemolytic, and prothrombotic properties, bioactivity, stability in human blood and simulated body fluid (SBF), antibiotic binding, release, and antibacterial activity) were compared. It was found that although sodium periodate increased the strength and drug-binding capacity of the prosthesis, it also increased the blood hemolysis risk. Cu2+/H2O2 destabilized the mechanical properties of the coating and the graft. The seawater-inspired ion-accelerated method was efficient, stable, and matrix- and human blood-friendly, and it stimulated hydroxyapatite formation on the prosthesis surface. The results lead to the conclusion that selection of the PCA formation accelerator should be based on a careful analysis of the biological properties of medical devices. They also suggest that the ion-accelerated method of PLD coating on medical devices may be highly effective and safer than the oxidant-accelerated coating method.

Optical, vibrational, and photoluminescence properties of holmium-doped boro-bismuth-germanate glasses.

Holmium (Ho3+)-doped boro-bismuth-germanate glasses having the chemical composition (30-x)B2O3 + 20GeO2 + 20Bi2O3 + 20Na2O + 10Y2O3 + xHo2O3, where x = 0.1, 0.5, 1.0, and 2.0 mol% were prepared by melt-quenching technique. The prepared glasses were examined for thermal, optical, vibrational, and photoluminescent properties. The prepared glasses were found to be thermally very stable. The optical bandgap and Urbach energies of 0.1 mol% Ho2O3-doped boro-bismuth-germanate glass were calculated to be 3.3 eV and 377 MeV, respectively, using the absorption spectrum. The Judd-Ofelt analysis was performed on the 0.1 mol% Ho2O3-doped glass and compared the obtained parameters with literature. The branching ratio (ß) and emission cross-section (σem) of the green band were determined to be 0.7 and 0.24 × 10-20 cm2, respectively. Under 450 nm excitation, a strong green emission around 550 nm was observed and assigned to the (5S2 + 5F4) → 5I8 (Ho3+) transition. Upon an increase of Ho2O3 content from 0.1 to 2.0 mol%, the intensities of all observed emission bands as well as decay time of the (5S2 + 5F4) → 5I8 transition have been decreased gradually. The reasons behind the decrease in emission intensity and decay time were discussed. The strong green emission suggests that these glasses may be a better option for display devices and green emission applications.

One-step functionalization of chitosan with rich sulfur and nitrogen adsorption sites for efficient recovery of silver ions from actual wastewater.

The recovery of silver ions from wastewater is of great importance due to their adverse environmental impact and significant economic value. This paper introduces a novel adsorbent (CS-AHMT) that can be easily synthesized via a one-step functionalization of chitosan with 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol to efficiently recover silver ions from actual wastewater. CS-AHMT demonstrated superior adsorption performance, achieving an adsorption capacity of 241.4 mg·g-1 at pH 5 and 318 K, and the adsorption equilibrium was rapidly attained within 60 to 120 min. Kinetic and isotherm studies indicate that the adsorption process conforms to the pseudo-nth-order (PNO) and Sips models, suggesting a monolayer adsorption that incorporates both physical and chemical processes, with internal mass transfer being the primary rate-limiting step. Electrostatic and coordination interactions are primarily involved in the adsorption mechanism of silver ions on CS-AHMT, as further validated by density functional theory (DFT) calculations. The selectivity and practical applicability of CS-AHMT were confirmed in real wastewater containing high concentrations of competing ions. The findings underscore the potential of CS-AHMT as an effective adsorbent for silver ion recovery in wastewater treatment applications.

Machine learning trained poly (3,4-ethylenedioxythiophene) functionalized carbon matrix suspended Cu nanoparticles for precise monitoring of nitrite from pickled vegetables.

Precise monitoring of nitrite from real samples has gained significant attention due to its detrimental impact on human health. Herein, we have fabricated poly(3,4-ethylenedioxythiophene) functionalized carbon matrix suspended Cu nanoparticles (PEDOT-C@Cu-NPs) through a facile green synthesis approach. Additionally, we have used machine learning (ML) to optimize experimental parameters such as pH, drying time, and concentrations to predict current of the designed electrochemical sensor. The ML optimized concentration of fabricated C@Cu-NPs was further functionalized by PEDOT (π-electron mediator). The designed PEDOT functionalized C@Cu-NPs (PEDOT-C@Cu-NPs) electrode has shown excellent electro-oxidation capability towards NO2- ions due to highly exposed Cu facets, defects rich graphitic C and high π-electron density. Additionally, the designed material has shown low detection limit (3.91 µM), high sensitivity (0.6372 µA/µM/cm2), and wide linear range (5-580 µM). Additionally, the designed electrode has shown higher electrochemical sensing efficacy against real time monitoring from pickled vegetables extract.

Impact of Zeeman and hyperfine interactions on the magnetic properties of paramagnetic metal Ions: I. Local interactions of the electron spin.

The anisotropic Zeeman interaction of an ion, and the strong hyperfine interaction with its own nucleus, can significantly influence its interactions with the local environment. These effects, including the reduction of the effective magnetic moment of the electron spin and the phase memory decay rate, are studied theoretically. Analytical expressions describing the mean magnetic moment of the electron spin are obtained. The results of the theoretical analysis and accompanying numerical computations show that the strong hyperfine interaction of the ion reduces its effective magnetic moment. In particular, a 7% reduction is found for the scandium endofullerene Sc2@C80(CH2Ph) under conditions typical of an X-band EPR experiment.

Targeting TRPV1 signaling: Galangin improves ethanol-induced gastric mucosal injury.

ETHNOPHARMACOLOGICAL RELEVANCE: Galangin, a bioactive compound extracted from Alpinia officinarum Hance (Zingiberaceae), a plant with significant ethnopharmacological importance, has been used for thousands of years as a spice, condiment, and medicinal agent for various conditions, including gastrointestinal disorders. Although there is evidence suggesting its potential to improve gastric ulcers, the molecular mechanisms underlying its anti-ulcer properties are not fully understood. OBJECTIVE: of the Study: This study aimed to investigate the effects of galangin on ethanol-induced acute gastric mucosal injury (AGMI) in mice and elucidate its molecular mechanisms. MATERIALS AND METHODS: Sixty BALB/c mice were randomly assigned into two main groups: a normal control group (n = 10) and an ethanol-induced group (n = 50). After establishing the AGMI model in mice using a combination of 40% ethanol and anhydrous ethanol, the ethanol-induced group was further subdivided into five subgroups (n = 10): an omeprazole control group (20 mg/kg), an untreated ethanol group, and three treatment groups receiving high-dose (50 mg/kg) or low-dose (25 mg/kg) galangin or capsazepine (CPZ, 2 mg/kg). The protective effects of galangin were evaluated through mucosal injury indices, hematoxylin and eosin staining, and quantification of inflammatory markers (IL-1ß, IL-6, IL-8, and TNF-α). Oxidative stress levels and matrix metalloproteinase activity were measured using specific assay kits. Molecular docking was conducted to assess the binding affinity of galangin to key proteins within the transient receptor potential vanilloid 1 (TRPV1) pathway. Real-time fluorescence quantitative PCR (qPCR) was used to determine mRNA expression levels of TRPV1, calmodulin (CaM), substance P (SP), and CGRP in gastric tissues. Protein expression levels of TRPV1, nerve growth factor (NGF), tropomyosin receptor kinase A (TRKA), transforming growth factor beta (TGF-ß), cyclooxygenase-2 (COX-2), and nuclear factor kappa B (NF-κB) were assessed through Western blot analysis. In cellular experiments, Culture of Human Gastric Epithelial Cells (GES-1) were treated with various concentrations of galangin after 7% ethanol induction. Cell proliferation, apoptosis, and migration were evaluated using Hoechst 33258 staining and transwell migration assays. TRPV1 protein expression was detected using immunofluorescence, and the expression levels of Bcl-2, BCL2-Associated X (BAX), and Caspase-3 were quantified by qPCR. Additionally, specific probe kits were used to measure intracellular calcium ions (Ca2+) and mitochondrial membrane potential. RESULTS: The findings indicate that galangin significantly improved mucosal pathology by reducing ulcer indices and inflammatory levels, while enhancing superoxide dismutase (SOD) activity and decreasing malondialdehyde (MDA) concentration. Galangin also reduced matrix metalloproteinase-2 (MMP-2), m metalloproteinase-9 (MMP-9) levels, promoting mucosal repair. At the cellular level, galangin decreased intracellular calcium ion concentration and mitigated the decline in mitochondrial membrane potential, enhance the restoration of mucosal cells, increased migration and proliferation, and reduced apoptosis. Molecularly, galangin demonstrated favorable binding to TRPV1, NGF, TRKA, TGF-ß, COX-2, and NF-κB, and reversed the elevated expression of these proteins. Additionally, galangin downregulated the mRNA expression of TRPV1, CaM, SP, CGRP, BAX, and Caspase-3 in gastric tissues/cells, while upregulating Bcl-2 mRNA expression. CONCLUSION: Galangin mitigates AGMI by inhibiting the overactivation of the TRPV1 pathway, thereby blocking aberrant signal transduction. This study suggests that galangin has therapeutic potential against ethanol-induced AGMI and may be a viable alternative for the treatment of alcohol-induced gastric mucosal injuries.

Aerogels of Polypyrrole/Tannic Acid with Nanofibrillated Cellulose for the Removal of Hexavalent Chromium Ions.

The preparation of conducting polymer aerogels is an effective strategy to produce innovative materials with enhanced physicochemical properties. Herein, polypyrrole (PPy) aerogels were oxidatively prepared in the presence of tannic acid (TA) with different concentrations (2.5, 5, and 10% mole ratio to pyrrole monomer) under freezing conditions. Nanofibrillated cellulose (NFC) was added during the PPy/TA synthesis to enhance mechanical stability. The effect of TA concentration on the aerogels' morphology, conductivity, thermal stability, and adsorption capacity was investigated. The conductivity of 9.6 ± 1.7 S cm-1 was achieved for PPy/TA prepared with 2.5% TA, which decreased to 0.07 ± 0.01 S cm-1 when 10% TA was used. PPy/TA aerogels have shown high efficacy in removing Cr(VI) ions from aqueous solutions. Adsorption experiments revealed that all the aerogels follow pseudo-second-order kinetics. PPy/TA prepared with NFC has a maximum adsorption capacity of 549.5 mg g-1.

Synthesis, application and molecular docking of modified cellulose with diaminoguanidine as complexing agent for selective separation of Cu (II), Cd (II) and Hg (II) ions from alum sample.

A new modified cellulose with diaminoguanidine (Cel-Gua) synthesized for specific recovery of Cu (II), Cd (II), and Hg (II) from the alum sample. Cellulose was silanized by 3-chloropropyltrimethoxysilane and then was modified with diaminoguanidine to obtain N-donor chelating fibers. Fourier transform-infrared spectroscopy, scanning electron microscopy, X-ray diffraction, zeta potential, electrons disperse X-ray analysis, elemental analyses (C, H and N), and thermogravimetric analysis were used for characterization. Factors influencing the adsorption were thoroughly examined. Under the optimal conditions, the Cel-Gua sorbent displayed maximum adsorption capacities of 94.33, 112.10 and 95.78 mg/g for Cu (II), Cd (II), and Hg (II), respectively. The sorption process of metal ions is equipped by kinetic model PSO and Langmuir adsorption isotherm. The calculated thermodynamic variables confirmed that the adsorption of Cu (II), Cd (II) and Hg (II) by Cel-Gua sorbent is a spontaneous and exothermic process. In our study, we used the molecular operating environment software to conduct molecular docking simulations on the Cel-Gua compound. The results of the docking simulations showed that the Cel-Gua compound displayed greater potency and a stronger affinity for the Avr2 effector protein derived from Fusarium oxysporum, a fungal plant pathogen (code 5OD4). The adsorbent was stable for 7 cycles, thus allowing its safe reutilization.

Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows.

Ion mobility (IM) is often combined with LC-MS experiments to provide an additional dimension of separation for complex sample analysis. While highly complex samples are better characterized by the full dimensionality of LC-IM-MS experiments to uncover new information, downstream data analysis workflows are often not equipped to properly mine the additional IM dimension. For many samples the data acquisition benefits of including IM separations are all that is necessary to uncover sample information and the full dimensionality of the data is not required for data analysis. Postacquisition reduction and adaptation of the dimensions of LC-IM-MS and IM-MS experiments into an LC-MS format opens the possibility to use a plethora of existing software tools. In this work, we developed data file conversion tools to reduce the complexity of IM data analysis. Three data file transformations are introduced in the PNNL PreProcessor software: (1) mapping the IM axis to the LC axis for IM-MS data, (2) converting the drift time vs m/z space to CCS/z vs m/z space, and (3) transforming All Ions IM/MS mobility aligned fragmentation data to a standard LC-MS DDA data file format. These new data file conversions are demonstrated with corresponding lipidomics and proteomics workflows that leverage existing LC-MS data analysis software to highlight the benefits of the data transformations.

In vitro validation of helium ion irradiations as a function of linear energy transfer in radioresistant human malignant cells.

PURPOSE: Based on considerable interest to enlarge the experimental database of radioresistant cells after their irradiation with helium ions, HTB140, MCF-7 and HTB177 human malignant cells are exposed to helium ion beams having different linear energy transfer (LET). MATERIALS AND METHODS: The cells are irradiated along the widened 62 MeV/u helium ion Bragg peak, providing LET of 4.9, 9.8, 23.4 and 36.8 keV/µm. Numerical simulations with the Geant4 toolkit are used for the experimental design. Cell survival is evaluated and compared with reference γ-rays. DNA double strand breaks are assessed via γ-H2AX foci. RESULTS: With the increase of LET, surviving fractions at 2 Gy decrease, while RBE (2 Gy, γ) gradually increase. For HTB140 cells, above the dose of 4 Gy, a slight saturation of survival is observed while the increase of RBE (2 Gy, γ) remains unaffected. With the increase of LET the increase of γ-H2AX foci is revealed at 0.5 h after irradiation. There is no significant difference in the number of foci between the cell lines for the same LET. From 0.5 to 24 h, the number of foci drops reaching its residual level. For each time point, there are small differences in DNA DSB among the three cell lines. CONCLUSION: Analyses of data acquired for the three cell lines irradiated by helium ions, having different LET, reveal high elimination capacity and creation of a large number of DNA DSB with respect to γ-rays, and are between those reported for protons and carbon ions.

Lithium inelastic cross-sections and their impact on micro and nano dosimetry of boron neutron capture.

Objective.To present a new set of lithium-ion cross-sections for (i) ionization and excitation processes down to 700 eV, and (ii) charge-exchange processes down to 1 keV u-1. To evaluate the impact of the use of these cross-sections on micro a nano dosimetric quantities in the context of boron neutron capture (BNC) applications/techniques.Approach.The Classical Trajectory Monte Carlo method was used to calculate Li ion charge-exchange cross sections in the energy range of 1 keV u-1to 10 MeV u-1. Partial Li ion charge states ionization and excitation cross-sections were calculated using a detailed charge screening factor. The cross-sections were implemented in Geant4-DNA v10.07 and simulations and verified using TOPAS-nBio by calculating stopping power and continuous slowing down approximation (CSDA) range against data from ICRU and SRIM. Further microdosimetric and nanodosimetric calculations were performed to quantify differences against other simulation approaches for low energy Li ions. These calculations were: lineal energy spectra (yf(y) andyd(y)), frequency mean lineal energyyF-, dose mean lineal energyyD-and ionization cluster size distribution analysis. Microdosimetric calculations were compared against a previous MC study that neglected charge-exchange and excitation processes. Nanodosimetric results were compared against pure ionization scaled cross-sections calculations.Main results.Calculated stopping power differences between ICRU and Geant4-DNA decreased from 33.78% to 6.9%. The CSDA range difference decreased from 621% to 34% when compared against SRIM calculations. Geant4-DNA/TOPAS calculated dose mean lineal energy differed by 128% from the previous Monte Carlo. Ionization cluster size frequency distributions for Li ions differed by 76%-344.11% for 21 keV and 2 MeV respectively. With a decrease in theN1within 9% at 10 keV and agreeing after the 100 keV. With the new set of cross-sections being able to better simulate low energy behaviors of Li ions.Significance.This work shows an increase in detail gained from the use of a more complete set of low energy cross-sections which include charge exchange processes. Significant differences to previous simulation results were found at the microdosimetric and nanodosimetric scales that suggest that Li ions cause less ionizations per path length traveled but with more energy deposits. Microdosimetry results suggest that the BNC's contribution to cellular death may be mainly due to alpha particle production when boron-based drugs are distributed in the cellular membrane and beyond and by Li when it is at the cell cytoplasm regions.

Cell-cycle dependence on the biological effects of boron neutron capture therapy and its modification by polyvinyl alcohol.

Boron neutron capture therapy (BNCT) is a unique radiotherapy of selectively eradicating tumor cells using boron compounds (e.g., 4-borono-L-phenylalanine [BPA]) that are heterogeneously taken up at the cellular level. Such heterogenicity potentially reduces the curative efficiency. However, the effects of temporospatial heterogenicity on cell killing remain unclear. With the technical combination of radiation track detector and biophysical simulations, this study revealed the cell cycle-dependent heterogenicity of BPA uptake and subsequent biological effects of BNCT on HeLa cells expressing fluorescent ubiquitination-based cell cycle indicators, as well as the modification effects of polyvinyl alcohol (PVA). The results showed that the BPA concentration in the S/G2/M phase was higher than that in the G1/S phase and that PVA enhances the biological effects both by improving the uptake and by canceling the heterogenicity. These findings might contribute to a maximization of therapeutic efficacy when BNCT is combined with PVA and/or cell cycle-specific anticancer agents.