A novel C3-symmetrical molecule, 1,3,5-tri(9-ethyl-6-nitrocarbazol-3-yl) benzene(IV), was synthesized and characterized by 1 H NMR, 13 C NMR and UV-vis spectroscopy, elemental analyses and X-ray single crystal diffrac...A novel C3-symmetrical molecule, 1,3,5-tri(9-ethyl-6-nitrocarbazol-3-yl) benzene(IV), was synthesized and characterized by 1 H NMR, 13 C NMR and UV-vis spectroscopy, elemental analyses and X-ray single crystal diffraction analysis. For this complex: C48 H36 N6 O6, Mr = 792.83, triclinic system, space group P1, a = 11.568(6), b = 13.158(7), c = 17.856(10) ?, α = 95.419(9), β = 107.345(8), γ = 114.682(8)o, V = 2281(2) ?3, Z = 2, Dc = 1.154 g/cm3, λ = 0.71073 ?, F(000) = 828, S = 1.083, R = 0.0836 and wR = 0.1926 for 3304 observed reflections with I > 2ζ(I). The compound possesses good thermal stability with the decomposition temperature(Td) of 265 ℃. The absorption and emission spectra show that the compound can emit blue light in CHCl3, and the quantum yield of compound IV in EtOH was 0.66. Furthermore, the electrochemical properties of compound IV were also studied by cyclic voltammetry(CV) method, and the results correspond to the data of theoretical calculation by the Gaussian 09 software.展开更多
Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentap...Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentaprismane cages. Thus, C20H10 is a tri-cage molecule with three pentaprismane cages. Vibrational frequencies and infrared spectrum are computed at the same level. The heat of formation for this molecule has also been estimated in this paper.展开更多
The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to character...The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to characterize its structural and electronic properties.Its geometry,electronic properties,vibrational frequencies and heat of formation have been calculated at the B3LYP/6-311＋G（d,p） level of theory.The absence of imaginary vibrational frequency confirms that it corresponds to true minimum on the potential energy hypersurface.Its vibrational bands in the IR intensity have been discussed and compared with future experimental identification.At the B3LYP/6-311＋G（d,p） level,the heat of formation has been calculated to be 720.9 kJ mol^-1 using the isodesmic reaction.According to this value,it is a potential high energy density molecule.展开更多
We investigate the high resolution photoassociation spectra of ^（85）Rb_2 molecules in 0~＋_u long range state below the（5S_（1/2）＋ 5P_（1/2）） asymptote. The ^（85）Rb atomic samples are trapped in a dark magnet...We investigate the high resolution photoassociation spectra of ^（85）Rb_2 molecules in 0~＋_u long range state below the（5S_（1/2）＋ 5P_（1/2）） asymptote. The ^（85）Rb atomic samples are trapped in a dark magneto–optical trap（MOT） and prepared in the dark state. With the help of trap loss technique, we obtain considerable photoassociation spectroscopy with rovibrational resolution, some of which have never been observed before. The observed spectrum is fitted by a rigid rotation model, and the rotational constants of ultracold ^（85）Rb_2 molecule in long range 0~＋_u are obtained for different vibrational states. By applying the Le Roy–Bernstein method, we assign the vibrational quantum numbers and derive C_3 coefficient, which is used to obtain the potential energy curve.展开更多
Background： The expression of dendritic cell-specific intercellular adhesion molecule 3-grabbing nonintegrin （DC-SIGN） in renal tubular epithelial cells has been thought to be highly correlated with the occurrence ...Background： The expression of dendritic cell-specific intercellular adhesion molecule 3-grabbing nonintegrin （DC-SIGN） in renal tubular epithelial cells has been thought to be highly correlated with the occurrence of several kidney diseases, but whether it takes place in renal tissues during hemorrhagic shock （HS） is unknown. The present study airned to investigate this phenomenon and the inhibitory effect of Vitamin C （VitC）. Methods： A Sprague Dawley rat HS model was established in vivo in this study. The expression level and location of DC-SIGN were observed in kidneys. Also, the degree of histological damage, the concentrations of tumor necrosis factor-or and interleukin-6 in the renal tissues, and the serum concentration of blood urea nitrogen and creatinine at different times （2-24 h） alter HS （six rats in each group）, with or without VitC treatment belbre resuscitation, were evaluated. Results： HS induced DC-SIGN expression in rat tubular epithelial cells. The proinflarnmatory cytokine concentration, histological damage scores, and functional injury of kidneys had increased. All these phenornena induced by HS were relieved when the rats were treated with VitC before resuscitation. Conclusions： The results of the present study illustrated that HS could induce tubular epithelial cells expressing DC-SIGN, and the levels of proinflarnmatory cytokines in the kidney tissues improved correspondingly. The results also indicated that VitC could suppress the DC-SIGN expression in the tubular epithelial cells induced by HS and alleviate the inflammation and functional injury in the kidney.展开更多
A novel fan-shaped C3 molecule with three glycyrrhetinic acid units was synthesized via ＂click chemistry＂ in high yield and the self-assembly characteristics were studied in different mixed solvents.
A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D...A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D95* level too. The results show that the molecule is thermodynamically stable. Some physico-chemical properties, such as geometry, simulated IR spectrum and heat of formation, have been reported.展开更多
The singlet and triplet potential energy surfaces of interstellar molecule C 3S are predicted at the UB3LYP/6-311(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The linear singlet isomer CCCS with 1∑ + ele...The singlet and triplet potential energy surfaces of interstellar molecule C 3S are predicted at the UB3LYP/6-311(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The linear singlet isomer CCCS with 1∑ + electronic state is found to be thermodynamically and kinetically the most stable species on the singlet surface followed by other four singlet isomers, which are unstable on the basis of calculated results. On the triplet surface, the lowest-lying species, which lies 248.79 kJ/mol above linear singlet species CCCS, is chain CCCS connectivity with 3A′ electronic state. Other four triplet isomers can be considered as unstable species by means of transition state and potential energy surface scan technologies. The structures, vibrational frequencies, dipole moments and rotational constants of all optimized species are also calculated.展开更多
A three-dimentinal metal organic framework [Co2（L）CI（DMF）2（H20）]（DMF）3（H20）3 based on the nano- metresized ligand 4,4＇,4＂-[1,3,5-benzenetriyltris（carbonylimino）]trisbenzoic acid was synthesized, and char...A three-dimentinal metal organic framework [Co2（L）CI（DMF）2（H20）]（DMF）3（H20）3 based on the nano- metresized ligand 4,4＇,4＂-[1,3,5-benzenetriyltris（carbonylimino）]trisbenzoic acid was synthesized, and characterized by means of single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy, thermogravimetry analysis and magnetism. This obtained structure can be considered to be constructed from 2D layer, which displays the topology of hbc based on Co2（COO）3 secondary building unit, and further to be linked into a 3D suprarnolecular architecture by N--H...O hydrogen bonds. The magnetism of the complex was carried out, which shows ferromag- netic exchange interactions.展开更多
In glomerulonephritis, the migration of inflammatory cells into the glomerulus is an important step in disease initiation and progression. The viral receptor Toll-like receptor 3 （TLR3） is known to play a role in vi...In glomerulonephritis, the migration of inflammatory cells into the glomerulus is an important step in disease initiation and progression. The viral receptor Toll-like receptor 3 （TLR3） is known to play a role in virus-associated glomerulonephritis. Based on this knowledge, this study aimed to define the effects of the TLR3 ligand polyriboinosinic：polyribocytidylic acid （poly（hC）） on the expression of adhesion molecules and macrophage colony-stimulating factor （M-CSF） on resident glomerular cells. Experiments in MCs demonstrated that the activation of viral receptors by poly（I.C） leads to a time- and dose-dependent induction of intercellular adhesion molecule 1 （ICAM-1）, vascular cell adhesion molecule 1 （VCAM-1） and M-CSF at both the mRNA and protein levels; these results were confirmed by incubating MCs with HCV RNA. As shown in knockdown experiments, this effect is specifically mediated by TLR3. The prestimulation of MCs with proinfiammatory cytokines increases the effects of poly（hC）, except for its induction of VCAM-I. Tumor-necrosis factor （TNF）-a, likewise, induces ICAM-1, VCAM-1 and M-CSF, and amplifies the mesangial response to poly（hC）. These results were confirmed by incubating MCs with HCV RNA. We thus provide evidence that human MCs represent a potential target of the leukocytes and monocytes that infiltrate the glomerulus in viral disease-associated GN, highlighting the possibility that MCs may act as resident antigen-presenting cells.展开更多
Androgens play an important role in prostate cancer(PCa)development and progression.Although androgen deprivation therapy remains the front-line treatment for advanced prostate cancer,patients eventually relapse with ...Androgens play an important role in prostate cancer(PCa)development and progression.Although androgen deprivation therapy remains the front-line treatment for advanced prostate cancer,patients eventually relapse with the lethal form of the disease.The prostate tumor microenvironment is characterised by elevated tissue androgens that are capable of activating the androgen receptor(AR).Inhibiting the steroidogenic enzymes that play vital roles in the biosynthesis of testosterone(T)and dihydrotestosterone(DHT)seems to be an attractive strategy for PCa therapies.Emerging data suggest a role for the enzymes mediating pre-receptor control of T and DHT biosynthesis by alternative pathways in controlling intratumoral androgen levels,and thereby influencing PCa progression.This supports the idea for the development of multi-targeting strategies,involving both dual and multiple inhibitors of androgen-metabolising enzymes that are able to affect androgen synthesis and signalling at different points in the biosynthesis.In this review,we will focus on CYP17A1,AKR1C3,HSD17B3 and SRD5A,as these enzymes play essential roles in all the three androgenic pathways.We will review also the AR as an additional target for the design of bifunctional drugs.Targeting intracrine androgens and AKR1C3 have potential to overcome enzalutamide and abiraterone resistance and improve survival of advanced prostate cancer patients.展开更多
基金supported by the Fund for the Soft Science project of Shanxi Province(No.2016042008-1)the National Natural Science Foundation of China(No.21701121)the Natural Science Foundation of Shanxi Province(No.201601D102015 and 201801D121064)
文摘A novel C3-symmetrical molecule, 1,3,5-tri(9-ethyl-6-nitrocarbazol-3-yl) benzene(IV), was synthesized and characterized by 1 H NMR, 13 C NMR and UV-vis spectroscopy, elemental analyses and X-ray single crystal diffraction analysis. For this complex: C48 H36 N6 O6, Mr = 792.83, triclinic system, space group P1, a = 11.568(6), b = 13.158(7), c = 17.856(10) ?, α = 95.419(9), β = 107.345(8), γ = 114.682(8)o, V = 2281(2) ?3, Z = 2, Dc = 1.154 g/cm3, λ = 0.71073 ?, F(000) = 828, S = 1.083, R = 0.0836 and wR = 0.1926 for 3304 observed reflections with I > 2ζ(I). The compound possesses good thermal stability with the decomposition temperature(Td) of 265 ℃. The absorption and emission spectra show that the compound can emit blue light in CHCl3, and the quantum yield of compound IV in EtOH was 0.66. Furthermore, the electrochemical properties of compound IV were also studied by cyclic voltammetry(CV) method, and the results correspond to the data of theoretical calculation by the Gaussian 09 software.
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentaprismane cages. Thus, C20H10 is a tri-cage molecule with three pentaprismane cages. Vibrational frequencies and infrared spectrum are computed at the same level. The heat of formation for this molecule has also been estimated in this paper.
基金supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022)
文摘The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to characterize its structural and electronic properties.Its geometry,electronic properties,vibrational frequencies and heat of formation have been calculated at the B3LYP/6-311＋G（d,p） level of theory.The absence of imaginary vibrational frequency confirms that it corresponds to true minimum on the potential energy hypersurface.Its vibrational bands in the IR intensity have been discussed and compared with future experimental identification.At the B3LYP/6-311＋G（d,p） level,the heat of formation has been calculated to be 720.9 kJ mol^-1 using the isodesmic reaction.According to this value,it is a potential high energy density molecule.
基金supported by the National Natural Science Foundation of China(Grant Nos.61675120,11434007,and 61378015)the National Natural Science Foundation of China for Excellent Research Team(Grant No.61121064)+1 种基金the Shanxi Scholarship Council of Chinathe PCSIRT(Grant No.IRT 13076)
文摘We investigate the high resolution photoassociation spectra of ^（85）Rb_2 molecules in 0~＋_u long range state below the（5S_（1/2）＋ 5P_（1/2）） asymptote. The ^（85）Rb atomic samples are trapped in a dark magneto–optical trap（MOT） and prepared in the dark state. With the help of trap loss technique, we obtain considerable photoassociation spectroscopy with rovibrational resolution, some of which have never been observed before. The observed spectrum is fitted by a rigid rotation model, and the rotational constants of ultracold ^（85）Rb_2 molecule in long range 0~＋_u are obtained for different vibrational states. By applying the Le Roy–Bernstein method, we assign the vibrational quantum numbers and derive C_3 coefficient, which is used to obtain the potential energy curve.
文摘Background： The expression of dendritic cell-specific intercellular adhesion molecule 3-grabbing nonintegrin （DC-SIGN） in renal tubular epithelial cells has been thought to be highly correlated with the occurrence of several kidney diseases, but whether it takes place in renal tissues during hemorrhagic shock （HS） is unknown. The present study airned to investigate this phenomenon and the inhibitory effect of Vitamin C （VitC）. Methods： A Sprague Dawley rat HS model was established in vivo in this study. The expression level and location of DC-SIGN were observed in kidneys. Also, the degree of histological damage, the concentrations of tumor necrosis factor-or and interleukin-6 in the renal tissues, and the serum concentration of blood urea nitrogen and creatinine at different times （2-24 h） alter HS （six rats in each group）, with or without VitC treatment belbre resuscitation, were evaluated. Results： HS induced DC-SIGN expression in rat tubular epithelial cells. The proinflarnmatory cytokine concentration, histological damage scores, and functional injury of kidneys had increased. All these phenornena induced by HS were relieved when the rats were treated with VitC before resuscitation. Conclusions： The results of the present study illustrated that HS could induce tubular epithelial cells expressing DC-SIGN, and the levels of proinflarnmatory cytokines in the kidney tissues improved correspondingly. The results also indicated that VitC could suppress the DC-SIGN expression in the tubular epithelial cells induced by HS and alleviate the inflammation and functional injury in the kidney.
基金Project supported by the National Natural Science Foundation of China （Nos. 20772071, 20972086） and the Specialized Research Fund for the Doctoral Program of Higher Education （No. 20090002110060）.
文摘A novel fan-shaped C3 molecule with three glycyrrhetinic acid units was synthesized via ＂click chemistry＂ in high yield and the self-assembly characteristics were studied in different mixed solvents.
基金by NNSFC (60071006) and the Natural Science Foundation of Shandong Province (Y2002G11)
文摘A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D95* level too. The results show that the molecule is thermodynamically stable. Some physico-chemical properties, such as geometry, simulated IR spectrum and heat of formation, have been reported.
文摘The singlet and triplet potential energy surfaces of interstellar molecule C 3S are predicted at the UB3LYP/6-311(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The linear singlet isomer CCCS with 1∑ + electronic state is found to be thermodynamically and kinetically the most stable species on the singlet surface followed by other four singlet isomers, which are unstable on the basis of calculated results. On the triplet surface, the lowest-lying species, which lies 248.79 kJ/mol above linear singlet species CCCS, is chain CCCS connectivity with 3A′ electronic state. Other four triplet isomers can be considered as unstable species by means of transition state and potential energy surface scan technologies. The structures, vibrational frequencies, dipole moments and rotational constants of all optimized species are also calculated.
基金Supported by the Weifang Science and Technology Development Plan, China（No.2014GX030）, the Research Fund for the Doctoral Program of Weifang University, China（No.2016BS06） and the Natural Science Foundation of Shandong Province of China（No.ZR2017MB056）.
文摘A three-dimentinal metal organic framework [Co2（L）CI（DMF）2（H20）]（DMF）3（H20）3 based on the nano- metresized ligand 4,4＇,4＂-[1,3,5-benzenetriyltris（carbonylimino）]trisbenzoic acid was synthesized, and characterized by means of single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy, thermogravimetry analysis and magnetism. This obtained structure can be considered to be constructed from 2D layer, which displays the topology of hbc based on Co2（COO）3 secondary building unit, and further to be linked into a 3D suprarnolecular architecture by N--H...O hydrogen bonds. The magnetism of the complex was carried out, which shows ferromag- netic exchange interactions.
文摘In glomerulonephritis, the migration of inflammatory cells into the glomerulus is an important step in disease initiation and progression. The viral receptor Toll-like receptor 3 （TLR3） is known to play a role in virus-associated glomerulonephritis. Based on this knowledge, this study aimed to define the effects of the TLR3 ligand polyriboinosinic：polyribocytidylic acid （poly（hC）） on the expression of adhesion molecules and macrophage colony-stimulating factor （M-CSF） on resident glomerular cells. Experiments in MCs demonstrated that the activation of viral receptors by poly（I.C） leads to a time- and dose-dependent induction of intercellular adhesion molecule 1 （ICAM-1）, vascular cell adhesion molecule 1 （VCAM-1） and M-CSF at both the mRNA and protein levels; these results were confirmed by incubating MCs with HCV RNA. As shown in knockdown experiments, this effect is specifically mediated by TLR3. The prestimulation of MCs with proinfiammatory cytokines increases the effects of poly（hC）, except for its induction of VCAM-I. Tumor-necrosis factor （TNF）-a, likewise, induces ICAM-1, VCAM-1 and M-CSF, and amplifies the mesangial response to poly（hC）. These results were confirmed by incubating MCs with HCV RNA. We thus provide evidence that human MCs represent a potential target of the leukocytes and monocytes that infiltrate the glomerulus in viral disease-associated GN, highlighting the possibility that MCs may act as resident antigen-presenting cells.
基金support in part from University of Turin(Ricerca Locale grant 2014 and 2015).
文摘Androgens play an important role in prostate cancer(PCa)development and progression.Although androgen deprivation therapy remains the front-line treatment for advanced prostate cancer,patients eventually relapse with the lethal form of the disease.The prostate tumor microenvironment is characterised by elevated tissue androgens that are capable of activating the androgen receptor(AR).Inhibiting the steroidogenic enzymes that play vital roles in the biosynthesis of testosterone(T)and dihydrotestosterone(DHT)seems to be an attractive strategy for PCa therapies.Emerging data suggest a role for the enzymes mediating pre-receptor control of T and DHT biosynthesis by alternative pathways in controlling intratumoral androgen levels,and thereby influencing PCa progression.This supports the idea for the development of multi-targeting strategies,involving both dual and multiple inhibitors of androgen-metabolising enzymes that are able to affect androgen synthesis and signalling at different points in the biosynthesis.In this review,we will focus on CYP17A1,AKR1C3,HSD17B3 and SRD5A,as these enzymes play essential roles in all the three androgenic pathways.We will review also the AR as an additional target for the design of bifunctional drugs.Targeting intracrine androgens and AKR1C3 have potential to overcome enzalutamide and abiraterone resistance and improve survival of advanced prostate cancer patients.
