Holographic quantitative structure-activity relationship for prediction acute toxicity of benzene derivatives to the guppy(poecilia reticulata)

Holographic quantitative structure activity relationship(HQSAR) is an emerging QSAR technique with the combined application of molecular hologram, which encoded the frequency of occurrence of various molecular fragment types, and the subsequent partial least squares(PLS) regression analysis. In this paper, the acute toxicity data to the guppy( poecilia reticulata) for a series of 56 substituted benzenes, phenols, aromatic amines and nitro aromatics were subjected and this resulted in a model with a high predictive ability. The influence of fragment size and fragment distinction parameters on the quality of HQSAR model was investigated. The robustness and predictive ability of the model were also validated by leave one out (LOO) cross validation procedure and external testing data set.

A Study on the Driving Force for Binding of Benzene Derivatives by α-and β-Cyclodextrin

A three-dimensional diagram shows that the association constants (Ka) for the inclusionof a- and 6-CD with substitUted benzene are mainly correIated with the molar refraction (R.) andhydrophobic constant (%) of the substitUents of guest compounds. It reveals that the inclusion ofcyclodextrin with the substitUted benzene is dondnantly driYen by van der Waals forces andhydrophobic interactions.

New benzene derivatives from cultures of ascomycete Daldinia concentrica

Three new benzene derivatives,named daldins A-C(1-3),together with a known analogue,2-hydroxymethyl-3-(1-hydroxypropyl)phenol(4)have been isolated from cultures of ascomycete Daldinia concentrica.The structures of 1-4 with absolute configuration were established by means of spectroscopic methods and X-ray diffraction.All compounds showed no significant inhibition on five human cancer cell lines with IC50 values>40μmol.

A Topological Approach to the Correlation of Standard Formation Enthalpy with Path Index of Benzenes Derivatives

A mathematical model formulated as ΔfHθm(g)=a+sum from i=1 to 5bipi(i≠2) was constructed for the relationshipbetween standard formation enthalpy ΔfHθm(g) and path index Pi of substituted benzenes derivatives. An empiric equation for the calculation of ΔfHθm(g) was worked out. The calculated values of standard formation enthalpy based on this model are excellently consistent with those from experimental for 55 organic compounds. The model is shown to be simple and of practical usefulness, particularly when required experimental data are unavailable.

Lethal Effect of Benzene Nitrogen Mustard Glucoside Derivate on K562 Cells

A new synthesized benzene nitrogen mustard was converted into glycosyl donor-trichloroacetimidate that was glycosylated with p-nitrophenol（glycosyl donors） to form β-lactosyl p-nitrobenzene under the protection of acetyl in a stereoselective manner, was prepared and evaluated for its cytotoxicity towards cultured K562 cell line. Methylthiazoy tetrazolium（MTT） assay, transmission electron microscopy（TEM）, flow cytometry（FCM） and immunohistochemistry were utilized to explore the mechanisms of how the compound arrests the growth of HCT-T cells. This new synthesed benzene nitrogen mustard glucoside derivate（BNMGD） presented a lower toxicity to normal cells, but is significantly more toxic to K562 cells compared with nitrogen mustard, meanwhile it can induce the apoptosis of K562 cells. These results indicate that the new synthesized BNMGD can inhibit the growth of K562 cells and induce the apoptosis, and its cytotoxicity towards cultured K562 cell line is much more effective than that of nitrogen mustard.

Crystal Structure,Photoluminescence and Theoretical Studies of Diethyl 4,5-di(thienyl)-3,6-bis(trimethylsilyl)phthalate

The crystal structure of the title compound, diethyl 4,5-di（thienyl）-3,6-bis（trime- thylsilyl）phthalate （C26H3404S2Si2, Mr = 530.83）, has been determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pccn with a = 43.008（5）, b = 10.9000（12）, c = 11.9357（14） A, V= 5595.3（11） A3, Z = 8, F（000） = 2256, Dc= 1.260 mg/m3, p = 0.305 mm-1, T = 113（2） K, S = 1.090, R = 0.0413 and wR = 0.0969 for 5952 observed reflections with 1 〉 2o（/）. The benzene ring system is planar and makes dihedral angles of 63.7（2） and 72.5（4） with the two thienyl rings A （C（23）-C（26）, S（2）） and B （C（19）-C（22）, S（1））, respectively. The UV-vis absorption and fluorescence of the title compound were discussed. The molecular structure of the title compound has been optimized using DFT method at the B3LYP/6-31G（d） level. The computational results showed that the optimized geometer parameters are consistent well with the experiment data. The vertical ionization potential, vertical electron affinity and frontier orbitals were also discussed.

Theoretical study on second-order nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives

On the basis of ZINDO methods, according to the sum-overstates (SOS) expression, the program for the calculation of the second-order nonlinear optical susceptibilities βijk and βμ of molecules was devised, and the structures and nonlinear optical properties of unsymmetric bis(phenylethynyl) benzene series derivatives were studied. The influence of the molecular conjugated chain lengths, the donor and the acceptor on βμ was examined.

Gadolinium-doped mesoporous tungsten oxides:Rational synthesis,gas sensing performance,and mechanism investigation

As a typical family of volatile toxic compounds,benzene derivatives are massive emission in industrial production and the automobile field,causing serious threat to human and environment.The reliable and convenient detection of low concentration benzene derivatives based on intelligent gas sensor is urgent and of great significance for environmental protection.Herein,through heteroatomic doping engineering,rare-earth gadolinium(Gd)doped mesoporous WO_(3)with uniform mesopores(15.7–18.1 nm),tunable high specific surface area(52–55 m^(2)·g^(−1)),customized crystalline pore walls,was designed and utilized to fabricate highly sensitive gas sensors toward benzene derivatives,such as ethylbenzene.Thanks to the high-density oxygen vacancies(OV)and significantly increased defects(W^(5+))produced by Gd atoms doping into the lattice of WO_(3)octahedron,Gd-doped mesoporous WO_(3)exhibited excellent ethylbenzene sensing performance,including high response(237 vs.50 ppm),rapid response–recovery dynamic(13 s/25 s vs.50 ppm),extremely low theoretical detection limit of 24 ppb.The in-situ diffuse reflectance infrared Fourier transform and gas chromatograph-mass spectrometry results revealed the gas sensing process underwent a catalytic oxidation conversion of ethylbenzene into alcohol species,benzaldehyde,acetophenone,and carboxylate species along with the resistance change of the Gd-doped mesoporous WO_(3)based sensor.Moreover,a portable smart gas sensing module was fabricated and demonstrated for real-time detecting ethylbenzene,which provided new ideas to design heteroatom doped mesoporous materials for intelligent sensors.