Prognostic Value of Different Computed Tomography Scoring Systems in Patients With Severe Traumatic Brain Injury Undergoing Decompressive Craniectomy.

OBJECTIVE: In this study, we investigate the preoperative and postoperative computed tomography (CT) scores in severe traumatic brain injury (TBI) patients undergoing decompressive craniectomy (DC) and compare their predictive accuracy. METHODS: Univariate and multivariate logistic regression analyses were used to determine the relationship between CT score (preoperative and postoperative) and mortality at 30 days after injury. The discriminatory power of preoperative and postoperative CT score was assessed by the area under the receiver operating characteristic curve (AUC). RESULTS: Multivariate logistic regression analysis adjusted for the established predictors of TBI outcomes showed that preoperative Rotterdam CT score (odds ratio [OR], 3.60; 95% confidence interval [CI], 1.13-11.50; P = 0.030), postoperative Rotterdam CT score (OR, 4.17; 95% CI, 1.63-10.66; P = 0.003), preoperative Stockholm CT score (OR, 3.41; 95% CI, 1.42-8.18; P = 0.006), postoperative Stockholm CT score (OR, 4.50; 95% CI, 1.60-12.64; P = 0.004), preoperative Helsinki CT score (OR, 1.44; 95% CI, 1.03-2.02; P = 0.031), and postoperative Helsinki CT score (OR, 2.55; 95% CI, 1.32-4.95; P = 0.005) were significantly associated with mortality. The performance of the postoperative Rotterdam CT score was superior to the preoperative Rotterdam CT score (AUC, 0.82-0.97 vs 0.71-0.91). The postoperative Stockholm CT score was superior to the preoperative Stockholm CT score (AUC, 0.76-0.94 vs 0.72-0.92). The postoperative Helsinki CT score was superior to the preoperative Helsinki CT score (AUC, 0.88-0.99 vs 0.65-0.87). CONCLUSIONS: In conclusion, assessing the CT score before and after DC may be more precise and efficient for predicting early mortality in severe TBI patients who undergo DC.

Protection-Free Strategy for the Synthesis of Boro-Depsipeptides in Aqueous Media under Microwave-Assisted Conditions.

In this report, 19 boron-containing depsipeptides were synthesized via microwave-assisted Passerini three-component reaction (P-3CR) in an aqueous environment. The linker-free DAHMI fluorescent tagging approach was used on selected boron-containing compounds to study the relationship between their structures and their level of cellular uptake of HEK293 cells. The biological data retrieved from the DAHMI experiments indicated that while the structures of tested compounds may be highly similar, their bio-distribution profile could be vastly distinctive. The reported optimized one-pot synthetic strategy along the linker-free in vitro testing protocol could provide an efficient platform to accelerate the development of boron-containing drugs.

Carbazole/Benzimidazole-Based Bipolar Molecules as the Hosts for Phosphorescent and Thermally Activated Delayed Fluorescence Emitters for Efficient OLEDs.

A series of carbazole/benzimidazole-based molecules, namely, o-CbzBiz, m-CbzBiz, and p-CbzBiz, were readily synthesized in three steps by integrating carbazole with benzimidazole via the ortho-, meta-, and para-positions of phenyl linked to N-phenyl carbazole. These bipolar molecules exhibited a maximum UV absorption band ranging from 310 to 327 nm and a maximum emission band ranging from 380 to 400 nm. Density functional theory calculations showed that the twist angles between the donor and acceptor moieties of these molecules were from 54.9 to 67.1°. Such a twisted structure hampered the π-electron conjugation within the molecule and resulted in high-lying LUMO levels and triplet energies, which make them suitable to be applied as host materials in OLED devices. Our results showed that a maximum external quantum efficiency (EQE) of OLED reached 21.8% when p-CbzBiz was applied as the host of a green phosphorescent emitter, i.e., Ir(ppy)2(acac). In addition, a maximum EQE of OLED reached 16.7% when o-CbzBiz with the host of a green TADF emitter, i.e., 4CzIPN. Moreover, these devices exhibited lower efficiency roll-off than the CBP-hosted device using the same emitters, which demonstrated the bipolar charge carrier property of carbazole/benzimidazole-based molecules.

Simultaneous quantification of six indicator compounds in Wen-Qing-Yin by high-performance liquid chromatography-diode array detection.

A simple gradient high-performance liquid chromatography with diode array detection (HPLC-DAD) method was used to simultaneously to analyze characteristics of six indicator compounds in the traditional Chinese medicine (TCM) formulation Wen-Qing-Yin (WQY). Separate optimization was performed using a Cosmosil C18 column gradient method with 0.1% formic acid in both mobile phases of aqueous and acetonitrile (ACN), at a flow rate, detection wavelength, and sample volume of 1.8 mL/min, 268 nm, and 10 µL, respectively. The linear regression of six active compounds berberine (BER), baicalin (BAI), ferulic acid (FER), geniposide (GEN), hydorxymethoxylfurfural (HMF), and paeoniflorin (PAE) was produced at the concentration range of 10-2000 µg/mL. The method validation revealed an acceptable precision (intra- and inter-day precision < 3.39% and 4.11%, respectively) and recovery (85.60-110.45% and 86.58-110.90%), a recovery range of 86.61-109.42%, and sensitivity (limit of detection [LOD] and limit of quantification [LOQ] values were in the range of 0.03-3.13, and 0.08-9.38 µg/mL, respectively) while the calibration curves were linear with a correlation coefficient (R2) ranging from 0.9966 to 0.9989. The qualitative and quantitative analyses were performed by direct comparison of the peaks of the WCY extract to retention times of reference standards. Additionally, principal component analysis (PCA) successfully discriminated four purchased commercial samples of all six indicator constituents, and the present results indicate their comprehensive potential usefulness for qualitative and quantitative analyses of the WQY decoction and its commercial products.

Evaluation of the teratogenic effects of three traditional Chinese medicines, Si Jun Zi Tang, Liu Jun Zi Tang and Shenling Baizhu San, during zebrafish pronephros development.

The aim of this study was to evaluate the teratogenic effects of three common Chinese medical prescriptions, Si Jun Zi Tang (SJZT), Liu Jun Zi Tang (LJZT) and Shenling Baizhu San (SLBS), during zebrafish pronephros development. We used the transgenic zebrafish line Tg(wt1b:EGFP) to assess the teratogenic effects using 12 different protocols, which comprised combinations of 4 doses (0, 25, 250, 1,250 ng/mL) and 3 exposure methods [methods I, 12-36 hours post fertilization (hpf), II, 24-48 hpf, and III, 24-36 hpf]. As a result, few defects in the kidneys were observed in the embryos exposed to 25 ng/mL of each medical prescription. The percentage of kidney malformation phenotypes increased as the exposure concentrations increased (25 ng/mL, 0-10%; 250 ng/mL, 0-60%; 1,250 ng/mL, 80-100%). Immunohistochemistry for α6F, which is a basolateral and renal tubular differentiation marker, revealed no obvious defective phenotypes in either SJZT- or LJZT-treated embryos, indicating that these Chinese medical prescriptions had minimal adverse effects on the pronephric duct. However, SLBS-treated embryos displayed a defective phenotype in the pronephric duct. According to these findings, we suggest (1) that the Chinese medical prescriptions induced kidney malformation phenotypes that are dose dependent and (2) that the embryonic zebrafish kidney was more sensitive to SLBS than SJZT and LJZT.

Edge-termination and core-modification effects of hexagonal nanosheet graphene.

Optimized geometries and electronic structures of two different hexagonal grapheme nanosheets (HGNSs), with armchair (n-A-HGNS, n = 3-11) and zigzag (n-Z-HGNS, n = 1-8) edges have been calculated by using the GGA/PBE method implemented in the SIESTA package, with the DZP basis set, where n represents the number of peripheral rings. The computed HOMO-LUMO energy gap (Eg = ELUMO - EHOMO) decreases for fully H-terminated A- and Z-HGNSs with increasing n, i.e., with increasing nanosheet size and pπ-orbitals being widely delocalized over the sheet surface. The full terminations, calculated with various functional groups, including the electron-withdrawing (F-, Cl-, and CN-) and -donating (OH-, and SH-) substitutions, were addressed. Significant lowering of EHOMO and ELUMO was obtained for CN-terminated HGNS as compared to those for H-terminated ones due to the mesomeric effect. The calculated Eg value decreases with increasing n for all terminations, whereby for the SH-termination in HGNS, the termination effect becomes less significant with increasing n. Further, the calculation results for stabilities of HGNS oxides support the tendency toward the oxidative reactivity at the edge site of the sheet, which shows most pronounced C-C bond length alternation, by chemical modification. Physical properties of HGNSs with various numbers of the core-defects, which can be obtained by strong oxidation, were also investigated. Their structures can change drastically from planar to saddle-like shapes. These conformations could be used as stationary phases with controlled interaction in the separation methods such as HPLC and the other chemical analysis techniques.

Detection of white matter lesions in the acute stage of diffuse axonal injury predicts long-term cognitive impairments: a clinical diffusion tensor imaging study.

BACKGROUND: White matter disruption is known to contribute to neurocognitive deficits after diffuse axonal injury (DAI). This study evaluated the relationship between white matter integrity using diffusion tensor imaging in the early stage and cognitions in the chronic stage. METHODS: Diffusion tensor imaging was performed in 15 patients with DAI within 7 days of injury and in 15 patients in the control group. Fractional anisotropy (FA), mean diffusivity (MD), axial diffusivity (AD), and radial diffusivity (RD) were calculated within regions of interest, including the posterior limb of the internal capsule, uncinate fasciculus (UF), anterior corona radiate (ACR), superior longitudinal fasciculus (SLF), inferior longitudinal fasciculus (ILF), genu of the corpus callosum, body of the corpus callosum, and splenium of the corpus callosum and cingulum bundle (CB). The patients with DAI and the patients in the control group also underwent neuropsychological testing during the chronic stage after DAI. RESULTS: The region-of-interest analysis showed significantly reduced FA and AD values in all nine regions within 7 days of injury as well as increased MD values in the corpus callosum among patients in the DAI group. The patients demonstrated significantly poorer performance on the working memory tests and attention test. In patients, working memory function was positively correlated with the AD value in the UF and with the FA value in the CB, UF, SLF, and ILF. Working memory function was inversely correlated with the RD value in the CB, SLF, and ILF and with the MD value in the SLF and ILF. In addition, the attention function demonstrated a positive correlation with the RD value in the ACR, SLF, and ILF and with the MD value in the ACR, SLF, and ILF. In addition, attention was inversely correlated with the FA values for the posterior limb of the internal capsule, ACR, SLF, and ILF. CONCLUSION: The results indicated that the presence of white matter changes during the early stage of DAI may be helpful for predicting cognitive dysfunction over the long term. LEVEL OF EVIDENCE: Prognostic study, level III.

Evaluation of the structure-activity relationship of flavonoids as antioxidants and toxicants of zebrafish larvae.

The antioxidant ability of an array of commercially available flavonoids was evaluated on the larvae of the zebrafish model organism, in order to find flavonoids with lower toxicities and higher radical oxygen-scavenging properties than flavone. Among the flavonoids tested, chrysin and morin possessed higher reactive oxygen species (ROS)-scavenging rates (-99% and -101%, respectively) and lower toxicity (LD(50)>100 ppm). Zebrafish fins in the UVB+chrysin group were 6.30 times more likely to grow to normal fin size than those in the UVB-only control group, while zebrafish fins in the UVB+morin group were 11.9 times more likely to grow to normal fin size than those in the UVB-only control group. These results were analysed by the QSAR method and were in accordance with predicted values. A new 4'-fluoroflavone was synthesised. The ROS-scavenging rate of 4'-fluoroflavone was -54%, which corresponds well with the predicted value (-48%). We propose that a combination of QSAR prediction and the zebrafish model organism is efficient for evaluating new flavonoids.

Structural and optical properties of passivated silicon nanoclusters with different shapes: a theoretical investigation.

Optimized geometries and electronic structures of hydrogenated silicon nanoclusters, which include the Td and Ih symmetries, have been generated by using the semiempirical AM1 and PM3 methods, the density functional theory (DFT) B3LYP method with the 6-31G(d) and LANL2DZ basis sets from the Gaussian 03 package, and the local density functional approximation (LDA), which is implemented in the SIESTA package. The calculated diameters for these Td symmetric hydrogenated silicon nanoclusters are in the range from 6.61 A (Si5H12) to 23.24 A (Si281H172). For the Ih symmetry, we calculated Si20H20 and Si100H60 nanoclusters only. Theoretically, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is size dependent. The calculated energy gap decreases (Si5H12: 7.65 eV to Si281H172: 3.06 eV) while the diameter of silicon nanocluster increases. By comparing different calculated results, we concluded that the calculated energy gap by B3LYP/6-31G(d)//LDA/SIESTA is close to that from experiment and that the LDA/SIESTA result underestimates the experimental value. On the contrary, the AM1 and PM3 results overestimate the experimental results. For investigation of the optical properties of Si nanoclusters as a function of surface passivation, we carried out a B3LYP/6-31G(d)//LDA/SIESTA calculation of the Si35 and Si47 core clusters with full alkyl-, OH-, NH2-, CH2NH2-, OCH3-, SH-, C3H6SH-, and CN- passivations. The calculated optical properties of alkyl passivated Si35 nanoclusters (Si35(CH3)36, Si35(C2H5)36, and Si35(C3H7)36) are close to one another and are higher than those of oxide, nitride, and sulfide passivated Si 35 clusters. In conclusion, the alkyl passivant affects weakly the calculated optical gaps, and the electron-withdrawing passivants generate a red-shift in the energy gap of silicon nanoclusters. A size-dependent effect is also observed for these passivated Si nanoclusters.

Localized Gaussian type orbital-periodic boundary condition-density functional theory study of infinite-length single-walled carbon nanotubes with various tubular diameters.

The detailed geometrical structures of zigzag and armchair type single-walled carbon nanotubes (SWCNTs) with infinite tubular length were investigated using localized Gaussian type orbital-periodic boundary condition-density functional theory (LGTO-PBC-DFT) method. The structures of (n, 0) zigzag SWCNTs were optimized for n = 5-21, (n, n) armchair SWCNTs for n = 3-12. For comparison, the optimized geometry of a two-dimensional graphite sheet was also calculated. It was found that the optimized structures of the SWCNTs showed two C-C bond lengths that decrease with an increase in the tubular diameter. More specifically, the two bond lengths converged with those found in the two-dimensional graphite sheet. We also found a degeneracy in the highest occupied crystal orbitals if identical bond lengths were employed for the zigzag SWCNTs and the two-dimensional graphite sheet. This implies that the two different bond lengths found in the zigzag SWCNTs and the two-dimensional graphite sheet are probably due to the Jahn-Teller effect. The armchair SWCNTs show two slightly different bond lengths if the diameter is less than 12 A; otherwise they are almost identical, approaching the longer bond length of the two-dimensional graphite sheet. This can be due to the fact that the armchair SWCNTs do not have degeneracy in occupied crystal orbitals for identical C-C bond lengths. The crossing point of the conducting and valence bands of each armchair SWCNT were also calculated and show a diameter dependence in which the deviation from 2pi/3a decreases as diameter increases.