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101.
Yue Jia Tingji Yao Guangcai Ma Qi Xu Xianglong Zhao Hui Ding Xiaoxuan Wei Haiying Yu Zhiguo Wang 《Molecules (Basel, Switzerland)》2022,27(9)
Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites. 相似文献
102.
Feng Xia Yanrong Zhao Meijun Xing Zhenning Sun Yizhou Huang Jianghua Feng Guiping Shen 《Molecules (Basel, Switzerland)》2022,27(9)
The difference of nutrient composition between organic eggs and conventional eggs has always been a concern of people. In this study, 1H nuclear magnetic resonance (NMR) technique combined with multivariate statistical analyses was conducted to identify the metabolite different in egg yolk and egg white in order to reveal the nutritional components information between organic and conventional eggs. The results showed that the nutrient content and composition characteristics were different between organic and conventional eggs, among which the content of glucose, putrescine, amino acids and their derivatives were found higher in the organic eggs yolk, while phospholipids were demonstrated higher in conventional eggs yolk. Organic acid, alcohol, amine, choline and amino acids were higher in conventional eggs white, but glucose and lactate in organic egg were higher. Our study demonstrated that there are more nutritive components and higher nutritional value in organic eggs than conventional eggs, especially for the growth and development of infants and young children, and conventional eggs have more advantages in promoting lipid metabolism, preventing fatty liver, and reducing serum cholesterol. Eggs have important nutritional value to human body, and these two kinds of eggs can be selected according to the actual nutrient needs. 相似文献
103.
研究了(Ti,Al)薄膜的光学特性,对其反射和透射光谱作了仔细分析。运用Hadley方程,算出一定成分(Ti,Al)N膜的折射率n,消光系数k随波长的变化关系。又根据透射曲线,计算出了(Ti,Al)N膜的光隙能。 相似文献
104.
105.
聚合物作为一种有机发光材料,由于在平板显示和光电子器件中的良好应用前景而受到广泛研究[1~2].近年来,一个重要进展是在聚合物中观测到了受激发射(简称Poly-mer激光)现象[3~6].Polymer激光最早是在溶液中实现的[3~4].作为一种新型... 相似文献
106.
Density functional theory calculations have been performed to investigate the structural and electronic properties of bulk Co2C and the stability of low index Co2C surfaces. We found that the formation of Co2C is exothermic with the formation energy of ? 0.81 eV/Co2C with respect to Co under the presence of syngas (mixture of CO and H2). While formed Co2C can be decomposed further to metal Co and graphite carbon with modest energy gain of 0.37 eV/Co2C. This suggests that Co2C is only metastable in Fischer–Tropsch synthesis, which agrees well with experimental findings. The density of states (DOSs) reveals that the Co2C is paramagnetic and strong metallic-like. The difference of charge density analysis indicates that the bond of Co2C is of the mixtures of metallic, covalent, and ionic properties. A variety of low index Co2C surfaces with different terminations are studied. We find that the surface energy of low index stoichiometric Co2C highly relies on the surface area, the number of coordination of surface atoms and the surface dipole, with the decreased stability order of (101) > (011) > (010) > (110) > (100) > (001) = (111). Our results indicate that under Co-poor condition, the formation of non ? stoichiometric surface (011) and (111) without terminated cobalt is energetically more favorable, while under Co-rich condition the formation of non ? stoichiometric (111) surface with cobalt overlayer are preferential. 相似文献
107.
Main observation and conclusion
Phytochemical investigations on Tabernaemontana divaricata led to the isolation of seven undescribed monoterpenoid indole alka-l... 相似文献
108.
A unique ultrafine full-vulcanized powdered ethyl acrylate rubber (EA-UFPR) was used as the toughening modifier for poly (lactic acid) (PLA). Largely improved tensile toughness was successfully achieved with the incorporation of only 1 wt% EA-UFPR, while the tensile strength and modulus of the blends were almost the same as pure PLA. The highly efficient toughening of PLA by UFPR is mainly ascribed to the strong interfacial interaction between PLA and UFPR and good dispersion of UFPR particles in PLA matrix. Our work provides an effective toughening method to largely improve the mechanical properties of PLA without sacrificing its stiffness, which is very important for the wide application of PLA materials. 相似文献
109.
110.
The B3LYP/6-31G(d) method of density functional theory was used to study molecular geometry, electronic structure, infrared spectrum, and thermodynamic properties. Detonation properties were evaluated using Kamlet–Jacobs equations based on the calculated density and heat of formation. Thermal stability of 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane (cage-HMX) was investigated by calculating the bond dissociation energy at unrestricted B3LYP/6-31G(d) level. The calculated results show that the first step of pyrolysis is the rupture of the N–NO2 bond. The crystal structure obtained by molecular mechanics belongs to P21 space group, with lattice parameters a = 8.866 Å, b = 11.527 Å, c = 13.011 Å, Z = 4, and ρ = 2.219 g cm?3. Both the detonation velocity of 9.79 km s?1 and the detonation pressure of 45.45 GPa are better than those of CL-20. According to the quantitative standard of energetics and stability as a high-energy-density compound, cage-HMX essentially satisfies this requirement. These results provide basic information for molecular design of novel HEDCs. 相似文献