Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration.

Numerous electrochemistry reactions require the precise calculation of the ion solvation energy. Despite the significant progress in the first-principles calculations for crystals and defect formation energies for solids, the liquid system free energy calculations still face many challenges. Ion solvation free energies can be calculated via different semiempirical ways, e.g., using implicit solvent models or cluster of explicit molecule models; however, systematically improving these models is difficult due to their lack of a solid theoretical base. A theoretically sound approach for calculating the free energy is to use thermodynamic integration. Nevertheless, owing to the difficulties of self-consistent convergence in first-principles calculations for unphysical atomic configurations, the computational alchemy approach has not been widely used for first-principles calculations. This study proposes a general approach to use first-principles computational alchemy for calculating the ion solvation energy. This approach is also applicable for other small molecules. The calculated ion solvation free energies for Li+, Na+, K+, Be2+, Mg2+, and Ca2+ are close to the experimental results, and the standard deviation due to molecular dynamics fluctuations is within 0.06 eV.

Efficacy of levetiracetam combined with oxcarbazepine in the treatment of adults with temporal lobe epilepsy and its impact on memory and cognitive function.

OBJECTIVE: To explore the effect of levetiracetam combined with oxcarbazepine on the memory and cognitive function of adult patients with temporal lobe epilepsy. METHODS: This retrospective analysis included 91 adult patients with temporal lobe epilepsy treated at Xianyang Hospital from June 2020 to December 2022. Based on their medication regimen, patients were categorized into an observation group (n=51) receiving levetiracetam plus oxcarbazepine and a control group (n=40) receiving only levetiracetam. Both groups underwent 3 months of continuous treatment. Therapeutic efficacy, pre- and post-treatment memory function (assessed using the Clinical Memory Scale, CMS), cognitive function (evaluated with the Wechsler Adult Intelligence Scale-Revised in China, WAISRC), anxiety and depression levels (measured by the Hamilton Anxiety Scale, HAMA, and Hamilton Depression Scale, HAMD), as well as adverse reactions, were compared between the two groups. Independent factors influencing treatment efficacy were also analyzed. RESULTS: CMS and WAISRC scores significantly increased in both groups after treatment (both P=0.001), with the observation group showing more significant improvements than the control group (P=0.001). The improvements in HAMA and HAMD scores in the observation group were significantly better than the control group (all P<0.001). Adverse reaction occurrence showed no significant difference between the two groups (P>0.05). Prognostic analysis identified seizure frequency and treatment regimen as independent factors influencing efficacy. CONCLUSION: Levetiracetam combined with oxcarbazepine effectively improves cognitive dysfunction in adults with temporal lobe epilepsy, with superior efficacy to levetiracetam alone, and good safety.

Clinical usefulness of the baby vision test in young children and its correlation with the Snellen chart.

AIM: To investigate the efficacy of a new visual acuity (VA) screening method, the baby vision test for young children. METHODS: A total 105 eyes of 65 children aged 2-8y were included in the study. Acuity testing was conducted using a standardized recognition acuity chart (Snellen visual chart: at 3 m) and the baby vision model assessment. The baby vision device includes a screen, a near infrared camera and a computer. Children were seated at a measured distance of 33-40 cm from a display for testing. VA was estimated according to the highest resolution the children could follow. Decimal VA data were converted to logarithm of the minimum angle of resolution (logMAR) for statistical analysis. The VA results for each child were recorded and analyzed for consistency. RESULTS: The mean VA measured using the Snellen visual chart was 0.62±0.32, and that assessed using the baby vision test was 0.66±0.27. The 95% limit of agreement was -0.609 to 0.695, with 95.2% (100/105) plots within the 95% limits of agreement. VA values of the baby vision test were significantly correlated with those of the Snellen chart (R=0.274, P=0.005). CONCLUSION: The baby vision test can be used as a relatively reliable method for estimating VA in young children. This new acuity assessment might be a valid predictor of optotype-measured acuity later in preverbal children.

Ag-doped Cu nanosheet arrays for efficient hydrogen evolution reaction.

A zinc-infiltration process was adopted to prepare silver-doped copper nanosheet arrays. The larger atomic radius of Ag introduces tensile stress, which lowers the electron density at the s-orbitals of Cu atoms and improves the adsorption capability for hydrogen atoms. As a catalyst for hydrogen evolution, these silver doped copper nanosheet arrays achieved a low overpotential of 103 mV at 10 mA cm-2 in 1 M KOH, which is 604 mV lower than that of pure copper foil.

CPT1 Mediated Ionizing Radiation-Induced Intestinal Injury Proliferation via Shifting FAO Metabolism Pathway and Activating the ERK1/2 and JNK Pathway.

The intestinal compensatory proliferative potential is a key influencing factor for susceptibility to radiation-induced intestinal injury. Studies indicated that the carnitine palmitoyltransferase 1 (CPT1) mediated fatty acid ß-oxidation (FAO) plays a crucial role in promoting the survival and proliferation of tumor cells. Here, we aimed to explore the effect of 60Co gamma rays on CPT1 mediated FAO in the radiation-induced intestinal injury models, and investigate the role of CPT1 mediated FAO in the survival and proliferation of intestinal cells after irradiation. We detected the changed of FAO in the plasma and small intestine of Sprague Dawley (SD) rats at 24 h after 60Co gamma irradiation (0, 5 and 10 Gy), using target metabolomics, qRT-PCR, immunohistochemistry (IHC), western blot (WB) and related enzymatic activity kits. We then analyzed the FAO changes in radiation-induced intestinal injury models regardless of ex vivo (mice enteroids), or in vitro (normal human intestinal epithelial cell lines, HIEC-6). HIEC-6 cells were transduced with lentivirus vector GV392 and treated with puromycin for obtaining CPT1 stable knockout cell lines, named CPT1 KO. CPT1 enzymatic activities of HIEC-6 cells and mice enteroids were also inhibited by pharmaceutical inhibitor ST1326 and Etomoxir (ETO), to study the function of CPT1 in the survival and proliferation of HIEC-6 cells after 60Co gamma irradiation. We found that CPT1 mediated FAO was altered in the small intestine of the SD rats after irradiation, especially, the expression level and enzymatic activity of CPT1 were significantly increased. Similarly, the expression levels of CPT1 were also remarkably enhanced in mice enteroids and HIEC-6 cells after irradiation. CPT1 inhibition decreased the proliferation of the HIEC-6 cells and mice enteroids after irradiation partially by reducing the extracellular signal-regulated kinase (ERK1/2) and c-Jun N-terminal kinase (JNK) pathways activation, CPT1 inhibition also reduced the proliferation of mice enteroids after irradiation partially by down-regulating the Wnt/ß-catenin signaling activity. In conclusion, our study indicated that CPT1 plays a crucial role in promoting intestinal epithelial cell proliferation after irradiation.

Changes in CA15-3, S100B, and IGF-1 in glioma and their predictive value for treatment efficacy.

OBJECTIVE: To analyze the changes of carbohydrate antigen 153 (CA15-3), S-100 calcium-binding protein B (S100B) and insulin-like growth factor-1 (IGF-1) in the treatment of patients with high-grade glioma and their predictive value for efficacy. METHODS: In this retrospective the PG and CG study, 74 patients with glioma who were treated in the Affiliated Hospital of Yan'an University from January 2015 to January 2017 were labeled as the patient group (PG); the other 70 patients who underwent craniocerebral trauma surgery during the same period were selected as the control group (CG). The expressions of CA15-3, S100B and IGF-1 in the PG and CG were compared. The relationship between CA15-3, S100B, IGF-1, and the pathologic data of patients was analyzed. The expression differences of CA15-3, S100B, and IGF-1 were compared between low-grade glioma patients and high-grade glioma patients and their diagnostic value was analyzed. The values of CA15-3, S100B, and IGF-1 expression for predicting treatment efficacy were analyzed. RESULTS: Expressions of CA15-3, S100B, and IGF-1 in glioma patients were markedly higher than those in the CG (P<0.0001). The proportion of grade III+IV patients with high expression of CA15-3, S100B, and IGF-1 was higher than in grade II patients (P<0.05), and the expressions of CA15-3, S100B and IGF-1 in low-grade glioma patients were lower than in high-grade glioma (P<0.01). The AUCs of CA15-3, S100B, and IGF-1 in differentiating different grades of glioma were 0.822, 0.722, and 0.768, respectively. Serum CA15-3, S100B and IGF-1 levels of the patients after treatment were significantly lower than those before treatment (P<0.0001). With the deterioration of clinical efficacy, serum levels of CA15-3, S100B, and IGF-1 gradually increased (P<0.05), and CA15-3, S100B and IGF-1 were positively correlated with therapeutic efficacy (P<0.05). AUCs of CA15-3, S100B, and IGF-1 for predicting the clinical efficacy in glioma patients were 0.824, 0.741, and 0.800, respectively. CONCLUSION: CA15-3, S100B, and IGF-1 are highly expressed in patients with glioma. They are diagnostic indicators to distinguish patients with high-grade glioma, and have predictive value for treatment efficacy.

Ion Solvation Free Energy Calculation Based on Ab Initio Molecular Dynamics Using a Hybrid Solvent Model.

Free energy calculation of small molecules or ion species in aqueous solvent is one of the most important problems in electrochemistry study. Although there are many previous approaches to calculate such free energies, they are based on ab initio methods and suffer from various limitations and approximations. In the current work, we developed a hybrid approach based on ab initio molecular dynamics (AIMD) simulations to calculate the ion solvation energy. In this approach, a small water cluster surrounding the central ion is used, and implicit solvent model is applied outside the water cluster. A dynamic potential well is used during AIMD to keep the water cluster together. Quasi-harmonic approximation is used to calculate the entropy contribution, while the total energy average is used to calculate the enthalpy term. The obtained solvation voltages of the bulk metal agree with experiments within 0.3 eV, and the simulation results for the solvation energies of gaseous ions are close to the experimental observations. Besides the free energies, radial pair distribution functions and coordination numbers of hydrated cations are also obtained. The remaining challenges of this method are also discussed.

CPT1 Mediated Ionizing Radiation-Induced Intestinal Injury Proliferation via Shifting FAO Metabolism Pathway and Activating the ERK1/2 and JNK Pathway.

The intestinal compensatory proliferative potential is a key influencing factor for susceptibility to radiation-induced intestinal injury. Studies indicated that the carnitine palmitoyltransferase 1 (CPT1) mediated fatty acid ß-oxidation (FAO) plays a crucial role in promoting the survival and proliferation of tumor cells. Here, we aimed to explore the effect of 60Co gamma rays on CPT1 mediated FAO in the radiation-induced intestinal injury models, and investigate the role of CPT1 mediated FAO in the survival and proliferation of intestinal cells after irradiation. We detected the changed of FAO in the plasma and small intestine of Sprague Dawley (SD) rats at 24 h after 60Co gamma irradiation (0, 5 and 10 Gy), using target metabolomics, qRT-PCR, immunohistochemistry (IHC), western blot (WB) and related enzymatic activity kits. We then analyzed the FAO changes in radiation-induced intestinal injury models regardless of ex vivo (mice enteroids), or in vitro (normal human intestinal epithelial cell lines, HIEC-6). HIEC-6 cells were transduced with lentivirus vector GV392 and treated with puromycin for obtaining CPT1 stable knockout cell lines, named CPT1 KO. CPT1 enzymatic activities of HIEC-6 cells and mice enteroids were also inhibited by pharmaceutical inhibitor ST1326 and Etomoxir (ETO), to study the function of CPT1 in the survival and proliferation of HIEC-6 cells after 60Co gamma irradiation. We found that CPT1 mediated FAO was altered in the small intestine of the SD rats after irradiation, especially, the expression level and enzymatic activity of CPT1 were significantly increased. Similarly, the expression levels of CPT1 were also remarkably enhanced in mice enteroids and HIEC-6 cells after irradiation. CPT1 inhibition decreased the proliferation of the HIEC-6 cells and mice enteroids after irradiation partially by reducing the extracellular signal-regulated kinase (ERK1/2) and c-Jun N-terminal kinase (JNK) pathways activation, CPT1 inhibition also reduced the proliferation of mice enteroids after irradiation partially by down-regulating the Wnt/ß-catenin signaling activity. In conclusion, our study indicated that CPT1 plays a crucial role in promoting intestinal epithelial cell proliferation after irradiation.

Craniocerebral Magnetic Resonance Imaging Features of Benign Paroxysmal Positional Vertigo under Artificial Intelligence Algorithm and the Correlation with Cerebrovascular Disease.

This research aimed to discuss the characteristics of benign paroxysmal positional vertigo (BPPV) and the correlation with cerebrovascular disease. An artificial intelligence algorithm under a parallel dual-domain concatenated convolutional neural network (PDDC-CNN) was proposed to process the images of magnetic resonance imaging (MRI). MRI, magnetic resonance angiography (MRA), and susceptibility weighted imaging (SWI) were performed on all 60 research objects with a 3.0 MRI scanner. The number of cases with cerebral microbleeds (CMBs), SWI image display of small veins, the number of lacunar infarctions, vertebral artery dominance, and vertebrobasilar morphology were observed in the two groups. The number of lacunar infarctions was 2.400 ± 3.358 and 0.672 ± 0.251, respectively, in the BBPV group with 30 cases and the control group with the other 30 cases. The positive rates of CMBs on SWI images were 48% and 27% in the BBPV group and the control group, respectively, and the average CMBs were counted as 1.670 ± 2.326 and 0.487 ± 0.865. CMBs were shown as round or oval lesions of conventional sequence deletion in the images with a diameter of less than 1.5 cm. SWI images of the BBPV group showed a significant increase in intracerebral small veins compared to those of the control group. The curvature of the vertebrobasilar artery in the BBPV group was significantly higher than that in the control group, and the curvature of the basilar artery was slightly higher than that in the control group. In conclusion, the MRI features of BPPV patients were related to their own microvascular lesions closely, and it was speculated that the cerebrovascular factors might play a dominant role in the early onset of BPPV.

Artificial Intelligence Algorithm-Based Positron Emission Tomography (PET) and Magnetic Resonance Imaging (MRI) in the Treatment of Glioma Biopsy.

This study was aimed at exploring the application value of positron emission tomography (PET) + magnetic resonance imaging (MRI) technology based on convolutional neural network (CNN) in the biopsy and treatment of intracranial glioma. 35 patients with preoperatively suspicious gliomas were selected as the research objects. Their imaging images were processed using CNN. They were performed with the preoperative head MRI, fluorodeoxyglucose (FDG) PET, and ethylcholine (FECH) PET scans to construct the cancer tissue contours. In addition, the performance of CNN was evaluated, and the postoperative pathology of patients was analyzed. The results suggested that the CNN-based PET + MRI technology showed a recognition accuracy of 97% for images. Semiquantitative analysis was adopted to analyze the standard uptake value (SUV). It was found that the SUVFDG and SUVFECH of grade II/III glioma were 9.77 ± 4.87 and 1.82 ± 0.50, respectively, and the SUVFDG and SUVFECH of grade IV glioma were 13.91 ± 1.83 and 3.65 ± 0.34, respectively. According to FDG PET, the mean value of SUV on the lesion side of grade IV glioma was greater than that of grade II-III glioma, and the difference was significant (P < 0.05), and similar results were obtained on FECH PET. It showed that CNN-based PET + MRI fusion technology can effectively improve the recognition effect of glioma, can more accurately determine the scope of glioma lesions, and can predict the degree of malignant glioma to a certain extent.

Identification and evaluation of a lipid-lowering small compound in preclinical models and in a Phase I trial.

Developing non-statin-based small compounds to battle the global epidemic of hyperlipidemia remains challenging. Here, we report the discovery of DC371739, an indole-containing tetrahydroisoquinoline compound with promising lipid-lowering effects, both in vitro and in vivo, and with good tolerability in a Phase I clinical trial (NCT04927221). DC371739 significantly reduced the plasma levels of total cholesterol, low-density lipoprotein cholesterol, and triglycerides simultaneously in several animal models and showed preliminary positive results in the Phase I trial. Mechanistically, DC371739 acts in a distinct manner from other known lipid-lowering reagents. We show that it physically binds HNF-1α, impeding the transcription of both PCSK9 and ANGPTL3, two genes that are known to contribute to hypercholesterolemia and dyslipidemia. Moreover, the distinct mechanism of action of DC371739 allows its combination with atorvastatin treatment to additively improve dyslipidemia, while providing a potential alternative therapeutic strategy for individuals with statin intolerance.

Screening of radiation gastrointestinal injury biomarkers in rat plasma by high-coverage targeted lipidomics.

INTRODUCTION: In the event of radiological accidents and cancer radiotherapies in the clinic, the gastrointestinal (GI) system is vulnerable to ionizing radiation and shows GI injury. Accessible biomarkers may provide means to predict, evaluate, and treat GI tissue damage. The current study investigated radiation GI injury biomarkers in rat plasma. MATERIAL AND METHODS: High-coverage targeted lipidomics was employed to profile lipidome perturbations at 72 h after 0, 1, 2, 3, 5, and 8 Gy (60Co γ-rays at 1 Gy/min) total-body irradiation in male rat jejunum. The results were correlated with previous plasma screening outcomes. RESULTS: In total, 93 differential metabolites and 28 linear dose-responsive metabolites were screened in the jejunum. Moreover, 52 lipid species with significant differences both in jejunum and plasma were obtained. Three lipid species with linear dose-response relationship both in jejunum and plasma were put forth, which exhibited good to excellent sensitivity and specificity in triaging different exposure levels. DISCUSSION: The linear dose-effect relationship of lipid metabolites in the jejunum and the triage performance of radiation GI injury biomarkers in plasma were studied for the first time. CONCLUSION: The present study can provide insights into expanded biomarkers of IR-mediated GI injury and minimally invasive assays for evaluation.

A silver catalyst with a high-energy surface prepared by plasma spraying for the hydrogen evolution reaction.

A self-supported silver electrode was prepared by plasma spraying and used for catalysing the hydrogen evolution reaction. Thanks to the non-equilibrium synthetic conditions, the silver catalyst exposes high-energy (200) crystal planes, which enhance the adsorption of hydrogen and improve the intrinsic catalytic activity. As a result, the silver catalyst delivers an overpotential of 349 mV at 10 mA cm-2, which was much lower than those of Ag foil (742 mV) and commercial Ag powder (657 mV). This work provides a new idea of preparing active electrocatalysts by traditional processes.

Euphornin L promotes lipid clearance by dual regulation of LDLR and PCSK9.

Our previous study identified euphornin L as an active lipid-lowering compound in high-fat diet-fed Golden Syrian hamsters. The aim of the present study was to investigate the mechanisms underlying the lipid-lowering effects of euphornin L. Euphornin L in HepG2 cells was assessed via DiI-LDL update assays and found to increase LDL-update and LDLR protein levels. RNA interference assays demonstrated that its LDL-update effects were LDLR-dependent. Dual luciferase reporter and mRNA stability assays revealed that euphornin L had little effect on LDLR mRNA transcription but lengthened the half-life of LDLR mRNA by activating ERK protein in cells. Euphornin L decreased the secretion of PCSK9 protein and alleviated PCSK9-mediated LDLR protein degradation. In vivo experiments in hamsters, which were treated with euphornin L (30 mg/kg/day) for 3 weeks, confirmed these findings. LDLR protein levels in liver tissue were upregulated, while PCSK9 protein levels in serum were downregulated. Altogether, the present study demonstrated that euphornin L increased LDLR protein levels by dual regulation of LDLR mRNA and PCSK9 protein, and represented an active compound for lipid-lowering drug development.

Revealing the Dynamics and Roles of Iron Incorporation in Nickel Hydroxide Water Oxidation Catalysts.

The surface of an electrocatalyst undergoes dynamic chemical and structural transformations under electrochemical operating conditions. There is a dynamic exchange of metal cations between the electrocatalyst and electrolyte. Understanding how iron in the electrolyte gets incorporated in the nickel hydroxide electrocatalyst is critical for pinpointing the roles of Fe during water oxidation. Here, we report that iron incorporation and oxygen evolution reaction (OER) are highly coupled, especially at high working potentials. The iron incorporation rate is much higher at OER potentials than that at the OER dormant state (low potentials). At OER potentials, iron incorporation favors electrochemically more reactive edge sites, as visualized by synchrotron X-ray fluorescence microscopy. Using X-ray absorption spectroscopy and density functional theory calculations, we show that Fe incorporation can suppress the oxidation of Ni and enhance the Ni reducibility, leading to improved OER catalytic activity. Our findings provide a holistic approach to understanding and tailoring Fe incorporation dynamics across the electrocatalyst-electrolyte interface, thus controlling catalytic processes.

Valence-State Effect of Iridium Dopant in NiFe(OH)2 Catalyst for Hydrogen Evolution Reaction.

Engineering high-performance electrocatalysts is of great importance for energy conversion and storage. As an efficient strategy, element doping has long been adopted to improve catalytic activity, however, it has not been clarified how the valence state of dopant affects the catalytic mechanism and properties. Herein, it is reported that the valence state of a doping element plays a crucial role in improving catalytic performance. Specifically, in the case of iridium doped nickel-iron layer double hydroxide (NiFe-LDH), trivalent iridium ions (Ir3+ ) can boost hydrogen evolution reaction (HER) more efficiently than tetravalent iridium (Ir4+ ) ions. Ir3+ -doped NiFe-LDH delivers an ultralow overpotential (19 mV @ 10 mA cm-2 ) for HER, which is superior to Ir4+ doped NiFe-LDH (44 mV@10 mA cm-2 ) and even commercial Pt/C catalyst (40 mV@ 10 mA cm-2 ), and reaches the highest level ever reported for NiFe-LDH-based catalysts. Theoretical and experimental analyses reveal that Ir3+ ions donate more electrons to their neighboring O atoms than Ir4+ ions, which facilitates the water dissociation and hydrogen desorption, eventually boosting HER. The same valence-state effect is found for Ru and Pt dopants in NiFe-LDH, implying that chemical valence state should be considered as a common factor in modulating catalytic performance.

Screening of Lipids for Early Triage and Dose Estimation after Acute Radiation Exposure in Rat Plasma Based on Targeted Lipidomics Analysis.

Rapid early triage and dose estimation is vital for limited medical resource allocation and treatment of a large number of the wounded after radiological accidents. Lipidomics has been utilized to delineate biofluid lipid signatures after irradiation. Here, high-coverage targeted lipidomics was employed to screen radiosensitive lipids after 0, 1, 2, 3, 5, and 8 Gy total body irradiation at 4, 24, and 72 h postirradiation in rat plasma. Ultra-performance liquid chromatography-tandem mass spectrometry with a multiple reaction monitoring method was utilized. In total, 416 individual lipids from 18 major classes were quantified and those biomarkers altered in a dose-dependent manner constituted panel A-panel D. Receiver operator characteristic curve analysis using combined lipids showed good to excellent sensitivity and specificity in triaging different radiation exposure levels (area under curve = 0.814-1.000). The equations for dose estimation were established by stepwise regression analysis for three time points. A novel strategy for radiation early triage and dose estimation was first established and validated using panels of lipids. Our study suggests that it is feasible to acquire quantitative lipid biomarker panels using targeted lipidomics platforms for rapid, high-throughput triage, which can provide further insights in developing lipidomics strategies for radiation biodosimetry in humans.

Repeated administration of LPS exaggerates amphetamine-induced locomotor response and causes learning deficits in mice.

Immune activation contributes to the pathophysiology of psychiatric disorders. Administration of a single dose of lipopolysaccharides (LPS) has been shown to induce depressive- and anxiety-like behaviors in rodents through activation of the kynurenine pathway, increasing levels of the N-methyl-d-aspartate (NMDA) receptor agonist quinolinic acid. Conversely, repeated administration of LPS produces increased levels of the NMDA receptor antagonist kynurenic acid. Here we show that repeated LPS administration increases sensitivity to D-amphetamine and produces cognitive deficits and anxiety-like behavior. Together, our behavioral data suggests that repeated LPS administration may be useful to study the contribution of inflammation to psychiatric disorders such as schizophrenia.

A Hydrogen-Deficient Nickel-Cobalt Double Hydroxide for Photocatalytic Overall Water Splitting.

Developing highly efficient and low-cost photocatalysts for overall water splitting has long been a pursuit for converting solar power into clean hydrogen energy. Herein, we demonstrate that a nonstoichiometric nickel-cobalt double hydroxide can achieve overall water splitting by itself upon solar light irradiation, avoiding the consumption of noble-metal co-catalysts. We employed an intensive laser to ablate a NiCo alloy target immersed in alkaline solution, and produced so-called L-NiCo nanosheets with a nonstoichiometric composition and O2- /Co3+ ions exposed on the surface. The nonstoichiometric composition broadens the band gap, while O2- and Co3+ ions boost hydrogen and oxygen evolution, respectively. As such, the photocatalyst achieves a H2 evolution rate of 1.7 µmol h-1 under AM 1.5G sunlight irradiation and an apparent quantum yield (AQE) of 1.38 % at 380 nm.

Identification of Potential Radiation Responsive Metabolic Biomarkers in Plasma of Rats Exposed to Different Doses of Cobalt-60 Gamma Rays.

Metabolomics has great potential to process accessible biofluids through high-throughput and quantitative analysis for radiation biomarker screening. This study focused on the potential radiation responsive metabolites in rat plasma and the dose-response relationships. In the discovery stage, 20 male Sprague-Dawley rats were exposed to 0, 1, 3 and 5 Gy of cobalt-60 gamma rays at a dose rate of 1 Gy/min. Plasma samples were collected at 72 h after exposure and analyzed using liquid chromatography mass spectrometry based on non-targeted metabolomics. In the verification stage, 50 additional rats were exposed to 0, 1, 2, 3, 5 and 8 Gy of gamma rays. The concentrations of candidate metabolites were then analyzed using targeted metabolomics methods. Fifteen candidate radiation responsive metabolites were identified as potential radiation metabolite biomarkers. Metabolic pathways, such as linoleic acid metabolism and glycerophospholipid metabolism pathways, were changed after irradiation. Six radiation responsive metabolites, including LysoPC(20:2), LysoPC(20:3), PC(18:0/22:5), L-palmitoylcarnitine, N-acetylornithine and butyrylcarnitine, had good dose-response relationships (R 2 > 0.80). The area under the curve of the panel of the 6 radiation responsive metabolites was 0.923. The radiation exposure metabolomics biomarkers and dose-response curves may have potential for rapid dose assessment and triage in nuclear and radiation accidents.