The evaluation of acute toxicity, antimicrobial activity of 1-phenyl-5-p-tolyl-1H-1, 2, 3-triazole, and binding to human serum albumin.

1-Phenyl-5-p-tolyl-1H-1, 2, 3-triazole (PPTA) was a synthesized compound. The result of acute toxicities to mice of PPTA by intragastric administration indicated that PPTA did not produce any significant acute toxic effect on Kunming strain mice. It exhibited the various potent inhibitory activities against two kinds of bananas pathogenic bacteria, black sigatoka and freckle, when compared with that of control drugs and the inhibitory rates were up to 64.14% and 43.46%, respectively, with the same concentration of 7.06 mM. The interaction of PPTA with human serum albumin (HSA) was studied using fluorescence polarization, absorption spectra, 3D fluorescence, and synchronous spectra in combination with quantum chemistry and molecular modeling. Multiple modes of interaction between PPTA and HSA were suggested to stabilize the PPTA-HSA complex, based on thermodynamic data and molecular modeling. Binding of PPTA to HSA induced perturbation in the microenvironment around HSA as well as secondary structural changes in the protein.

[Study on the preparation process of inclusion complex of volatile oil of Dalbergia odorifera-beta-cyclodextrin].

OBJECTIVE: To study the optimum preparation process of the volatile oil of Dalbergia odorifera-beta-cyclodextrin. METHODS: The saturated water solution mixing method was compared with microwave method and ultrasonic method by determining the ultilization ratio of the volatile oil in Dalbergia odorifera. The optimum preparation conditions were investigated by the orthogonal design. The quality of the volatile oil before and after included were analyzed by TLC. RESULTS: The optimum preparation conditions for inclusion were as follows: m(volatile oil of Dalbergia odorifera): m (beta-CD) = 1:10 (g/g), ultrasonic time was 1h, the temperature was 70 degrees C. The ultilization ratio of the volatile oil was 82.02%. CONCLUSION: Ultrasonic method is the best method.

Preparation, characterization and photocatalytic properties of Cu-loaded BiVO(4).

A series of Cu-loaded BiVO(4) (Cu-BiVO(4)) catalysts were prepared by impregnation method and characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), UV-vis diffuse reflectance spectroscopy (DRS) and special surface area. The photocatalytic activities of Cu-BiVO(4) catalysts for the degradation of methylene blue (MB) were found to depend largely on the Cu content and the calcination temperature. The optimum Cu loading and calcination temperature were found to be 5 at.% and 300 degrees C, respectively. The results of XPS and SEM analysis indicated that Cu, CuO in this case, was dispersed on the surface of BiVO(4). The results of DRS analysis showed that the Cu-BiVO(4) series catalysts had significant optical absorption in the visible region between 550 and 800 nm and found that the absorption intensity increased with the enhancement of Cu content. An efficient N-demethylation of MB using Cu-BiVO(4) catalyst (5 at.% Cu content) calcined at 300 degrees C was also observed.

Calculation of standard electrode potential of half reaction for benzoquinone and hydroquinone.

Geometric parameters, the vibrational frequencies and thermochemical values of benzoquinone and hydroquinone were computed using ab initio molecular orbital calculations (HF) and density function theory (B3LYP) methods with the 6-31G(d) basis set, respectively. The calculated frequencies for benzoquinone and hydroquinone were used for the assignment of the IR frequencies observed in the experimental IR spectrum. Cyclic voltammetry with a glassy carbon electrode of hydroquinone solutions in phosphate buffers at pH 7.0 showed that standard electrode potential of half reaction for benzoquinone and hydroquinone is 0.714V. Standard electrode potential of half reaction for benzoquinone and hydroquinone was calculated using the sum of electronic and thermal free energies, enthalpies of sublimation and energies of solvation for benzoquinone and hydroquinone.

The characterization of 1-(4-bromophenyl)-5-phenyl-1H-1,2,3-triazole on acute toxicity, antimicrobial activities, photophysical property, and binding to two globular proteins.

1-(4-Bromophenyl)-5-phenyl-1H-1,2,3-triazole (BPT) was a newly synthesized compound. The acute toxicities of BPT to mice by intragastric administration have been determined and the result indicates that the intragastric administration of BPT did not produce any significant toxic effect on Kunming strain mice. It is also evaluated for the antimicrobial activity of BPT against three kinds of plant mycoplasma, Fusarium Wilt (race 4), Colletotrichum gloeosporioides Penz. and Xanthomonas oryzae by different method in vitro. The compound exhibited distinct inhibitory activities against Fusarium Wilt (race 4) and Colletotrichum gloeosporioides Penz. by mycelium growth rate test and the values of EC50 were 29.34 and 12.53µg/mL respectively. And BPT had also the most potent inhibitory activities against Xanthomonas oryzae when compared with that of control drugs by the agar well diffusion method. In addition, the structural and photophysical properties of BPT including ionization energy, electron affinities, and theoretical spectrum was studied by quantum-chemical methods. Then the interaction of BPT with two kinds of globular proteins, human immunoglobulin (HIg) and bovine hemoglobin (BHg) was investigated by using UV-vis absorption spectra, synchronous fluorescence, 3D fluorescence spectra, and fluorescence titration in combination with molecular modeling. UV-vis absorption, 3D and synchronous fluorescence measurements show that BPT has influence on the microenvironment surrounding HIg or BHg in aqueous solution and the fluorescence experiments show that BPT quenches the fluorescence intensity of HIg or BHg through a static mechanism. The binding parameters including the binding constants, the number of binding site and average binding distance between BPT and HIg or BHg at different temperatures were calculated. The thermodynamic parameters suggest that the hydrophobic interaction is the predominant intermolecular forces in stabilizing the BPT-HIg or BPT-BHg complex. Molecular docking was performed to reveal that the BPT moiety binds to the hydrophobic cavity of HIg or BHg and they are in good agreement with the spectroscopic measurements.

Phenylpropanoid Glycosides from the Leaves of Ananas comosus.

Two new phenylpropanoid glycosides, named ß-D-(1-O-acetyl-3,6-O-diferuloyl) fructofuranosyl ß-D-6'-O-acetylglucopyranoside (1) and ß-D-(1-O-acetyl-3,6-O-diferuloyl) fructofuranosyl α-D-glucopyranoside (2), along with two known analogues (3-4) and four glycerides (5-8), were isolated from the EtOAc extract of the leaves of Ananas comosus. Their structures were elucidated on the basis of 1D- and 2D-NMR analyses, as well as HR-ESI-MS experiments. Compounds 1-4 showed significant antibacterial activities against Staphylococcus aureus and Escherichia coli.

Density-functional theory and ab initio Hartree-Fork studies on the structural parameters and chemical activity of the free radicals generated by benzoquinone and hydroquinone.

Density-functional theory (DFT) calculations were performed for calculation of the theoretical spectra and the chemical activities of free radicals generated by benzoquinone and hydroquinone as well as the transition states, and the calculated spectra were used for the assignment of the frequencies observed in the experimental IR spectra. The calculated geometrical parameters, the predicted IR spectra, and the chemical activities of free radicals and transition states were also compared with those of benzoquinone and hydroquinone. The reactive mechanisms of free radicals generated by benzoquinone and hydroquinone are also discussed using ab initio Hartree-Fork (HF) methods.