The topological index F* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other. These matrices represent the connective cases of atoms in a molecu...The topological index F* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other. These matrices represent the connective cases of atoms in a molecule, the structural features of atoms on top and the bonded cases of the adjacent atoms respectively. The standard formation enthalpies of ABn(g) molecules were correlated with F’* (A = C, Al, Si, Ti, Zr, B = F, Cl, Br, I, H, n=1 -4) and these correlation coefficients are all more than 0.96. Some molecules (e.g CH4, SiH4,etc. )can be preferably handled by F* but can not be dealt with by other topological indices. By contrast to traditional hydrogen suppressed graph, the contribution of hydrogen atoms to structures and properties of molecules is considered.展开更多
端粒长度的维持在肿瘤细胞的永生化过程中起到至关重要的作用。约85%的人体肿瘤细胞通过端粒酶延伸端粒,从而获得持续的增殖能力。另外,15%的人体肿瘤细胞通过端粒替代延伸机制(alternative lengthening of telomeres,ALT)延伸端粒。这...端粒长度的维持在肿瘤细胞的永生化过程中起到至关重要的作用。约85%的人体肿瘤细胞通过端粒酶延伸端粒,从而获得持续的增殖能力。另外,15%的人体肿瘤细胞通过端粒替代延伸机制(alternative lengthening of telomeres,ALT)延伸端粒。这两种机制对于维持肿瘤细胞中端粒的长度具有同等重要的意义。人体端粒由富含鸟嘌呤(G)的DNA重复序列组成,该序列在特定的条件下可以形成G-四链体(G4)的结构。此结构的形成可以从根本上抑制端粒酶和ALT对端粒的延伸而达到抗肿瘤的目的。因此,人体端粒G4-DNA作为抗肿瘤靶点的研究是近年来抗肿瘤研究的重要前沿领域之一。该文重点综述人体端粒G4-DNA稳定剂研发的最新研究进展。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 DNA G quadruplex formed by the human telomeric sequence is a potential target for novel anticancer drugs. We have investigated an intramolecular DNA G quadruplex using single molecule fluorescence resonance energy...The DNA G quadruplex formed by the human telomeric sequence is a potential target for novel anticancer drugs. We have investigated an intramolecular DNA G quadruplex using single molecule fluorescence resonance energy transfer and shown that individual folded quadruplexes can be identified. The mean proximity ratio measured at the single molecule level was consistent with ensemble measurement展开更多
The glycine-to-aspartic acid missense mutation at the codon 551(G551D) of the cystic fibrosis transmembrane conductance regulator(CFTR) is one of the five most frequent cystic fibrosis(CF) mutations associated with a ...The glycine-to-aspartic acid missense mutation at the codon 551(G551D) of the cystic fibrosis transmembrane conductance regulator(CFTR) is one of the five most frequent cystic fibrosis(CF) mutations associated with a severe CF phenotype. To explore the feasibility of pharmacological correction of disrupted activation of CFTR chloride channel caused by G551D mutation, we developed a halide-sensitive fluorescence miniassay for G551D-CFTR in Fisher rat thyroid(FRT) epithelial cells for the discovery of novel activators of G551D-CFTR. A class of bicyclooctane small molecule compounds that efficiently stimulate G551D-CFTR chloride channel activity was identified by high throughput screening via the FRT cell-based assay. This class of compounds selectively activates G551D-CFTR with a high affinity, whereas little effect of the compounds on wildtype CFTR can be seen. The discovery of a class of bicyclooctane G551D-CFTR activators will permit the analysis of structure-activity relationship of the compounds to identify ideal leads for in vivo therapeutic studies.展开更多
We present results of a high resolution study of the filamentary infrared dark cloud G192.76＋00.10 in the S254-S258 OB complex in several molecular species tracing different physical conditions. These include three i...We present results of a high resolution study of the filamentary infrared dark cloud G192.76＋00.10 in the S254-S258 OB complex in several molecular species tracing different physical conditions. These include three isotopologues of carbon monoxide （CO）, ammonia （NH3） and carbon monosulfide （CS）. The aim of this work is to study the general structure and kinematics of the filamen- tary cloud, and its fragmentation and physical parameters. The gas temperature is derived from the NH3 （J, K） = （1, 1）, （2, 2） and 12CO（2-1） lines, and the 13CO（1-0）, 13CO（2-1） emission is used to inves- tigate the overall gas distribution and kinematics. Several dense clumps are identified from the CS（2-1） data. Values of the gas temperature lie in the range 10 - 35 K, and column density N（H2） reaches the value 5.1 ×1022 cm-2. The width of the filament is of order 1 pc. The masses of the dense clumps range from ×30 M⊙ to - 160 M⊙. They appear to be gravitationally unstable. The molecular emission shows a gas dynamical coherence along the filament, The velocity pattern may indicate longitudinal collapse.展开更多
基金Funded by the Nature Science Foundation of China (No. 29773033)
文摘The topological index F* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other. These matrices represent the connective cases of atoms in a molecule, the structural features of atoms on top and the bonded cases of the adjacent atoms respectively. The standard formation enthalpies of ABn(g) molecules were correlated with F’* (A = C, Al, Si, Ti, Zr, B = F, Cl, Br, I, H, n=1 -4) and these correlation coefficients are all more than 0.96. Some molecules (e.g CH4, SiH4,etc. )can be preferably handled by F* but can not be dealt with by other topological indices. By contrast to traditional hydrogen suppressed graph, the contribution of hydrogen atoms to structures and properties of molecules is considered.
文摘端粒长度的维持在肿瘤细胞的永生化过程中起到至关重要的作用。约85%的人体肿瘤细胞通过端粒酶延伸端粒,从而获得持续的增殖能力。另外,15%的人体肿瘤细胞通过端粒替代延伸机制(alternative lengthening of telomeres,ALT)延伸端粒。这两种机制对于维持肿瘤细胞中端粒的长度具有同等重要的意义。人体端粒由富含鸟嘌呤(G)的DNA重复序列组成,该序列在特定的条件下可以形成G-四链体(G4)的结构。此结构的形成可以从根本上抑制端粒酶和ALT对端粒的延伸而达到抗肿瘤的目的。因此,人体端粒G4-DNA作为抗肿瘤靶点的研究是近年来抗肿瘤研究的重要前沿领域之一。该文重点综述人体端粒G4-DNA稳定剂研发的最新研究进展。
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.
文摘The DNA G quadruplex formed by the human telomeric sequence is a potential target for novel anticancer drugs. We have investigated an intramolecular DNA G quadruplex using single molecule fluorescence resonance energy transfer and shown that individual folded quadruplexes can be identified. The mean proximity ratio measured at the single molecule level was consistent with ensemble measurement
基金the Start- up Fund for Returned Overseas Scholars from Northeast Normal U niversity,National ScienceFund for Distinguished Young Scholars(No.30 32 5 0 11) ,Distinguished Young Scholars Fund of Jilin Province(No.2 0 0 30 112 ) ,Excellent Young Teachers Pr
文摘The glycine-to-aspartic acid missense mutation at the codon 551(G551D) of the cystic fibrosis transmembrane conductance regulator(CFTR) is one of the five most frequent cystic fibrosis(CF) mutations associated with a severe CF phenotype. To explore the feasibility of pharmacological correction of disrupted activation of CFTR chloride channel caused by G551D mutation, we developed a halide-sensitive fluorescence miniassay for G551D-CFTR in Fisher rat thyroid(FRT) epithelial cells for the discovery of novel activators of G551D-CFTR. A class of bicyclooctane small molecule compounds that efficiently stimulate G551D-CFTR chloride channel activity was identified by high throughput screening via the FRT cell-based assay. This class of compounds selectively activates G551D-CFTR with a high affinity, whereas little effect of the compounds on wildtype CFTR can be seen. The discovery of a class of bicyclooctane G551D-CFTR activators will permit the analysis of structure-activity relationship of the compounds to identify ideal leads for in vivo therapeutic studies.
基金supported by the Russian Foundation for Basic Research(Grant Nos.15–02–06098 and 17–52–45020)in part of the observations and preliminary data reductionby the Russian Science Foundation(Grant No.17–12–01256)in part of the data analysis
文摘We present results of a high resolution study of the filamentary infrared dark cloud G192.76＋00.10 in the S254-S258 OB complex in several molecular species tracing different physical conditions. These include three isotopologues of carbon monoxide （CO）, ammonia （NH3） and carbon monosulfide （CS）. The aim of this work is to study the general structure and kinematics of the filamen- tary cloud, and its fragmentation and physical parameters. The gas temperature is derived from the NH3 （J, K） = （1, 1）, （2, 2） and 12CO（2-1） lines, and the 13CO（1-0）, 13CO（2-1） emission is used to inves- tigate the overall gas distribution and kinematics. Several dense clumps are identified from the CS（2-1） data. Values of the gas temperature lie in the range 10 - 35 K, and column density N（H2） reaches the value 5.1 ×1022 cm-2. The width of the filament is of order 1 pc. The masses of the dense clumps range from ×30 M⊙ to - 160 M⊙. They appear to be gravitationally unstable. The molecular emission shows a gas dynamical coherence along the filament, The velocity pattern may indicate longitudinal collapse.
