QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor

Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively.     

石墨炉原子吸收分光光度法测定血清中铜

铜系人体内含有的微量元素。测定血清中Cu/Zn比值,有助于病因分析和提供诊断依据。目前,测定血清铜所用的仪器分析方法甚多。本法无需对血清样进行预处理,取样量仅20—50μl。碱金属和碱土金属卤化物无干扰。特征质量m。为5.6pg/0.0044A.S,回收率98～102%,变异系数1.7-2.7%。     

Static electric dipole polarizability of small sodium aggregates

We present pseudopotential local-spin-density calculations of the static electric polarizability of sodium dimers and trimers and their respective cations. The electronic polarizabilities are obtained from self-consistent calculations in the presence of an external electric field, which is kept sufficiently small to avoid non-linear effects. The calculated polarizability tensor has a strong anisotropy directly related to the geometric and electronic structures of the molecules, the anisotropy being larger for the neutral clusters. The polarizabilities are averaged over the vibrational motion and rotations of the aggregates in order to be compared with the experimental measurements. The obtained values show an improvement in the agreement with experiment with respect to the values calculated in the spherical approximation.     

REATMENT AND RESOURCE REUSE OF 1,2,4-ACID PRODUCING EFFLUENT WITH MACROPOROUS POLYMERIC ADSORBENT

1. INTRODUCTION 1,2,4-acid (1-Amino-2-naphthol-4-sulfonic acid) is among the most important naphthalene derivatives which are widely used as the intermediates of dyestuffs. In its production process, however, high strength wastewater streams are gene…     

On classical and quantum relativistic dynamics

A canonical formalism for the relativistic classical mechanics of many particles is proposed. The evolution equations for a charged particle in an electromagnetic field are obtained and the relativistic two-body problem with an invariant interaction is treated. Along the same line a quantum formalism for the spinless relativistic particle is obtained by means of imprimitivity systems according to Mackey theory. A quantum formalism for the spin-1/2 particle is constructed and a new definition of spin1/2 in relativity is proposed. An evolution equation for the spin-1/2 particle in an external electromagnetic field is given. The Bargmann Michel, and Telegdi equation follows from this formalism as a quasiclassical approximation. Finally, a new relativistic model for hydrogenlike atoms is proposed. The spectrum predicted is in agreement with Dirac's when radiative corrections have been added.     

A new alkaloid from Lycoris aurea

A new alkaloid was isolated from the bulbs of Lycoris aurea(L'Herit.) Herb.Its structure was established as 3-o-ethyltazettinol through chemical and spectroscopic studies including 2D NMR.     

Synthesis of new chiral 1,2,3,4-tertrahydroisoquinoline β-amino alcohol for asymmetric diethylzinc addition to aryl aldehydes(Ⅰ)

Four new chiral 1,2,3,4-tetrahydroisoquinoline-derived β-amino alcohols were synthesized from commercially available L-DOPA. These ligands were evaluated in the asymmetric addition of diethylzinc to benzaldehydes and showed different catalytic activities(up to 86%ee).The solvent played an important role in the enantioselective process.The transition state models were proposed to explain the reversion of the product configuration.     

Physics-based simultaneous retrieval of atmospheric temperature-humidity profiles and land surface temperature-emissivity by integrating Terra/Aqua MODIS measurements

Atmospheric temperature-humidity profiles and land or sea surface temperature are coupled actions in the earth system process. Based on the numerical perturbation form of the atmospheric radiative transfer equation, a physics-based algorithm is pre- sented to integrate four pairs of MODIS measurements from the Terra and Aqua satellites to retrieve simultaneously atmospheric temperature-humidity profile, land-surface temperature and emissivity. Three pairs of MODIS data at two field sites in China, Luancheng...     

Structure of MgSO_4 in Concentrated Aqueous Solutions by X-Ray Diffraction

Detailed time-and-space-averaged structure of MgSO4 in the concentrated aqueous solutions was investigated via X-ray diffraction with an X’pert Pro θ-θ diffractometer at 298 K, yielding structural function and radial distribution function(RDF). The developed KURVLR program was employed for the theoretical investigation in consideration of the ionic hydration and ion association. Multi-peaks Gaussian fitting method was applied to deconvolving the overlapping bands of Differential radial distribution function...     

Nanocatalytic resonance scattering spectral analysis

The resonance scattering spectral technique has been established using the synchronous scanning technique on spectrofluorometry.Because of its advantages of simplicity,rapidity and sensitivity,it has been widely applied to analyses of proteins,nucleic acids and inorganic ions.This paper summarizes the application of immunonanogold and aptamer modified nanogold(AptAu) catalytic resonance scattering spectral technique in combination with the work of our group,citing 53 references.