This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π–σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C–Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for a quantitative structure-property relationship (QSPR) study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV) and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination. 相似文献
In this study, hot air drying (HAD), hot air-/microwave-assisted vacuum drying (HAMAVD) and hot air-assisted microwave drying (HAAMD) were applied to lactic acid-fermented Pyracantha fortuneana fruit (PFF). Influences of different drying methods on fluidity and dispersion, microstructure, hygroscopicity, rehydration, colour change, sourness and energy consumption were investigated. Results showed that HAAMD had the best overall performance on the quality of the PFF powder. HAAMD PFF powder had higher expansion force (1.65 mL g−1) and water-holding capacity (2.68 g g−1), lower degree of compression (9.09%) and energy consumption, smaller colour change and better taste. Organic acids (mainly malic acids) of all drying powders decreased, but HAAMD and HAMAVD could better improve the acidity characteristics of PFF powders, which may be related to the drying time and the temperature change processes. Consequently, this study can provide references for the utilisation of fresh PFF, the design and commercialisation of PFF-related products. 相似文献
Triple-negative breast cancer (TNBC) is one type of the most aggressive breast cancers with poor prognosis. It is of great urgency to develop new therapeutics for treating TNBC. Based on current treatment guideline and genetic information of TNBC, a combinational therapy platform integrating chemotherapy drugs and mRNA encoding tumor suppressor proteins may become an efficacious strategy. In this study, we developed paclitaxel amino lipid (PAL) derived nanoparticles (NPs) to incorporate both chemotherapy drugs and P53 mRNA. The PAL P53 mRNA NPs showed superior properties compared to Abraxane® and Lipusu® used in the clinic including high paclitaxel loading capacity (24 wt.%, calculated by paclitaxel in PAL), PAL encapsulation efficiency (94.7% ± 6.8%) and mRNA encapsulation efficiency (88.7% ± 0.7%). Meanwhile, these NPs displayed synergetic cytotoxicity of paclitaxel and P53 mRNA in cultured TNBC cells. More importantly, we demonstrated in vivo anti-tumor efficacy of PAL P53 mRNA NPs in an orthotopic TNBC mouse model. Overall, these chemotherapy drugs derived mRNA NPs provide a new platform to integrate chemotherapy and personalized medicine using tumor genetic information, and therefore represent a promising approach for TNBC treatment.
Metallurgical and Materials Transactions B - The transient three-phase flow behavior in a five-strand bloom casting tundish during the ladle changeover process considering a constant casting speed... 相似文献