Genetic profile characterization and population study of 21 autosomal STR in Chinese Kazak ethnic minority group

Short tandem repeat loci have been recognized as useful tools in the routine forensic application and in recent decades, more and more new short tandem repeat (STR) loci have been constantly discovered, studied, and applied in forensic caseworks. In this study, we investigated the genetic polymorphisms of 21 STR loci in the Kazak ethnic minority as well as the genetic relationships between the Kazak ethnic minority and other populations. Allelic frequencies of 21 STR loci were obtained from 114 unrelated healthy Kazak individuals in the Ili Kazak Autonomous Prefecture, Xinjiang Uigur Autonomous Region of China. We observed a total of 159 alleles in the group with the allelic diversity values ranging from 0.0044 to 0.5088. The highest polymorphism was found at D19S433 locus and the lowest was found at D1S1627. Statistical analysis of the generated data indicated no deviation from Hardy–Weinberg equilibriums at all 21 STR loci. In order to estimate the population differentiation, allelic frequencies of all STR loci of the Kazak were compared with those of other neighboring populations using analysis of molecular variance method. Statistically significant differences were found between the studied population and other populations at 2–7 STR loci. A neighbor‐joining tree was constructed based on allelic frequencies of the 21 STR loci and phylogenetic analysis indicates that the Kazak has a close genetic relationship with the Uigur ethnic group. The present results may provide useful information for forensic sciences and population genetics studies, and can also increase our understanding of the genetic background of this group. The present findings showed that all the 21 STR loci are highly genetically polymorphic in the Kazak group, which provided valuable population genetic data for the genetic information study, forensic human individual identification, and paternity tests.     

Dopamine derivatives from the insect Polyrhachis dives as inhibitors of ROCK1/2 and stimulators of neural stem cell proliferation

Polyrhachis dives is consumed as an insect food in some regions of China. In this study, new dopamine derivatives, (+)-polyrhadopamine A (1a) and (−)-polyrhadopamine A (1b), (+)-polyrhadopamine B (2a) and (−)-polyrhadopamine B (2b), and polyrhadopamines C–E (3–5), were isolated from this species. The structures and stereochemistry of these substances were assigned by using spectroscopic and computational methods. Compounds 1a, 1b, 2a, and 2b are dimeric N-acetyldopamine derivatives, 3 is a dopamine analog containing an unusual sulfone group, and 4 and 5 possess a rare benzo[d]thiazole moiety. The functions of these substances as ROCK1/2 inhibitors, neural stem cell (NSCs) proliferation stimulators, immunosuppressive, and anti-inflammatory agents were determined.     

Alstolactines A–C,novel monoterpenoid indole alkaloids from Alstonia scholaris

Three novel ring-fused monoterpenoid indole alkaloids, alstolactines A–C (1–3), were isolated from the long-term stored leaves of Alstonia scholaris. Their structures were identified on the basis of extensive spectroscopic data and X-ray diffractions. Moreover, the absolute configurations of these related structures were indicated by the crystal X-ray diffractions (Mo Kα) of 1a, a chlorinated derivative of 1.     

Study of Cl−(H2O)n (n = 1–4) using basin‐hopping method coupled with density functional theory

Cl^?(H₂O)_n (n = 1–4) clusters were investigated using a basin‐hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies were obtained from high‐level ab initio calculations. Through comparisons with previous theoretical and experimental data, it was demonstrated that the combination of the BH method and DFT could accurately predict the global and local minima of Cl^?(H₂O)_n (n = 1–4). Additionally, to optimize larger Cl^?(H₂O)_n (n > 4) clusters, several popular density functionals as well as DF‐LMP2 (Schütz et al., J. Chem. Phys. 2004, 121, 737) (second‐order Møller‐Plesset perturbation theory using local and density fitting approximations) were tested with appropriate basis sets through comparisons with MP2 optimized results. DF‐LMP2 will be used in future studies because its overall performance in describing the relative binding energies and the geometrical parameters of Cl^?(H₂O)_n (n = 1–4) was outstanding in this study. © 2013 Wiley Periodicals, Inc.     

Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

To promote accuracy of the atom‐bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc‐Zn, Y‐Cd, and Lu‐Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO‐3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy. © 2014 Wiley Periodicals, Inc.     

Excitation functions of neutrons induced reactions on terbium from threshold to 20 MeV

Cross-sections for (n,2n), (n,p), and (n,α) reactions have been measured on terbium isotopes at the neutron energies from 13.5 to 14.8 MeV using the activation technique in combination with high-resolution gamma-ray spectroscopy. Data are reported for the following reactions: ¹⁵⁹Tb(n,2n)^158m+gTb, ¹⁵⁹Tb(n,p)¹⁵⁹Gd, and ¹⁵⁹Tb(n,α)¹⁵⁶Eu. The cross sections were also estimated with the TALYS-1.4 nuclear model code, at neutron energies varying from the reaction threshold to 20 MeV. The results were discussed and compared with experimental data found in the literature, and with the comprehensive evaluation data in ENDF/B-VII.1 and JENDL-4.0 libraries.     

Removal,recovery and enrichment of metals from aqueous solutions using carbon nanotubes

Environmental pollution caused by toxic metals (heavy metals, radioactive metals, etc.) is one of the major global issues, thus removal of toxic metals from contaminated water seems to be particularly important. On the other hand, the recovery and enrichment of metals, especially noble metals, from waste water is also crucial. To address these issues, nanotechnology plays an essential role in environmental monitoring and pollution control. To remove metals from contaminated water, or enrich metals from waste water, carbon nanotubes (CNTs) and their composites have attracted great attention due to their excellent adsorption performance. The removal efficiency for metal ions by CNTs was observed aroud 10–80 %, which could be improved to approach 100 % by selectively functionalizing CNTs with organic ligands. Herein, we review the applications of CNTs in treatment of toxic metal-containing wastewater for environmental monitoring and metals recovery. Due to their higher sensitivity and selectivity towards the enrichment of metals or detection of toxic metal pollution of the environment, and the latest research progress of using CNT composites for metal treatment is also discussed.     

Determination of tritium in Li–Pb alloy irradiated by thermal neutrons with quantitatively analyzing the byproduct 4He

The mass of the tritium produced in ⁶Li(n,α)T reaction was obtained by quantitatively analyzing the byproduct ⁴He with mass spectrometer. The self-expending seal method was employed to quantitatively prepare the Li–Pb alloy targets in room temperature. They were irradiated for 2 h in two rabbit irradiation channels in Xi’an pulsed reactor and measured after cooling 15 days. A sample purifying unit was set up to get rid of the hydrogen isotopes to remarkably reduce the interference to helium isotopes when measuring. And the sample disposal platform including purifying unit was testified with simulative gas and nature atmosphere. The targets were melted at 700 °C to release most of the ⁴He atoms which were measured by adding dilution gas ³He. And it was testified that ⁴He had released completely by repetitiously melting the targets. This approach had solved the problem that the tritium couldn’t be accurately determined by directly analyzing it because of non-complete releasing from lithium alloy.     

Determination of 12 potential nephrotoxicity biomarkers in rat serum and urine by liquid chromatography with mass spectrometry and its application to renal failure induced by Semen Strychni

In previous nephrotoxicity metabonomic studies, several potential biomarkers were found and evaluated. To investigate the relationship between the nephrotoxicity biomarkers and the therapeutic role of Radix Glycyrrhizae extract on Semen Strychni‐induced renal failure, 12 typical biomarkers are selected and a simple LC–MS method has been developed and validated. Citric acid, guanidinosuccinic acid, taurine, guanidinoacetic acid, uric acid, creatinine, hippuric acid, xanthurenic acid, kynurenic acid, 3‐indoxyl sulfate, indole‐3‐acetic acid, and phenaceturic acid were separated by a Phenomenex Luna C₁₈ column and a methanol/water (5 mM ammonium acetate) gradient program with a runtime of 20 min. The prepared calibration curves showed good linearity with regression coefficients all above 0.9913. The absolute recoveries of analytes from serum and urine were all more than 70.4%. With the developed method, analytes were successfully determined in serum and urine samples within 52 days. Results showed that guanidinosuccinic acid, guanidinoacetic acid, 3‐indoxyl sulfate, and indole‐3‐acetic acid (only in urine) were more sensitive than the conventional renal function markers in evaluating the therapeutic role of Radix Glycyrrhizae extract on Semen Strychni‐induced renal failure. The method could be further used in predicting and monitoring renal failure cause by other reasons in the following researches.