Global analysis of data on the spin-orbit coupled A1Σu+A^{1}\Sigma_{u}^{+} and b3Πub^{3}\Pi_{u} states of Cs2

We present experimentally derived potential curves and spin-orbit interaction functions for the strongly perturbed $A^{1}\Sigma_{u}^{+}$ and $b^{3}\Pi_{u}$ states of the cesium dimer. The results are based on data from several sources. Laser-induced fluorescence Fourier transform spectroscopy (LIF FTS) was used some time ago in the Laboratoire Aim\'{e} Cotton primarily to study the $X ^{1}\Sigma_{g}^{+}$ state. More recent work at Tsinghua University provides information from moderate resolution spectroscopy on the lowest levels of the $b^{3}\Pi_{0u}^{\pm}$ states as well as additional high resolution data. From Innsbruck University, we have precision data obtained with cold Cs$_{2}$ molecules. Recent data from Temple University was obtained using the optical-optical double resonance polarization spectroscopy technique, and finally, a group at the University of Latvia has added additional LIF FTS data. In the Hamiltonian matrix, we have used analytic potentials (the Expanded Morse Oscillator form) with both finite-difference (FD) coupled-channels and discrete variable representation (DVR) calculations of the term values. Fitted diagonal and off-diagonal spin-orbit functions are obtained and compared with {\it ab initio} results from Temple and Moscow State universities

Establishment of fingerprints and determination of various ingredients of yanlishuang pills by GC-MS

Abstract Yanlishuang Pills is a kind of traditional Chinese medicine used to treat pharyngitis widely. In this study, we used gas chromatography tandem mass spectrometry (GC-MS) to establish a method for the fingerprint and quantitative analysis of the four major components of Yanlishuang Pills, which can provide a more reliable method for its quality control. We used the software “Chromatographic Fingerprint Similarity Evaluation System for Traditional Chinese Medicine”, version A, 2004, to obtain fingerprint using the averaging method with a time width of 0.1. The peak with the largest peak area was used as the reference peak to determine the shared peaks and generate the common pattern. Then the main components of the Yanlishuang Pills were identified and their contents were determined in GC-MS SIM mode using internal standard method.The fingerprint established by GC-MS were reproducible, and a total of 18 common peaks were identified in the fingerprint of 13 batches of samples, and the similarity of the fingerprint of each batch of samples was above 0.99. The concentrations of camphor, menthone, borneol and menthol of the four main ingredients of the Yanlishuang Pills were linearly well within the range of 25.13-150.78 μg/mL (r = 0.9995), 28.77-172.62 μg/mL (r = 0.9991), 299.70-1798.20 μg/mL (r = 0.9997), 121.98-731.88 μg/mL (r = 0.9997), and the average recoveries were 102.02% (RSD of 1.3%), 96.10% (RSD of 1.0%), 102.71% (RSD of 1.3%), 102.58% (RSD of 1.1%), respectively, with good precision, reproducibility, and stability within 16 h. The camphor content of the 13 batches of samples was 5.6025-8.3662 mg/g, menthone content was 4.7871-5.8936 mg/g, borneol content was 88.0034-133.0969 mg/g and menthol was 40.2017-61.9466 mg/g. The fingerprints of the Yanlishuang Pills established by GC-MS were characterized by a common pattern, and the simultaneous determination of camphor, menthone, borneol and menthol in the Yanlishuang Pills was rapid, simple and accurate. In conclusion, the determination of the content of multiple ingredients combined with fingerprinting can provide a more comprehensive control of the quality of Yanlishuang Pills

Design, Synthesis, and Bioactivity of Novel Quinazolinone Scaffolds Containing Pyrazole Carbamide Derivatives as Antifungal Agents

In this study, 32 novel quinazolinone-scaffold-containing pyrazole carbamide derivatives were designed and synthesized in a search for a novel fungicide against Rhizoctonia solani. Single-crystal X-ray diffraction of 3-(difluoromethyl)-N-(2-((6,7-difluoro-4-oxoquinazolin-3(4H)-yl)methyl)phenyl)-1-methyl-1H-pyrazole-4-carboxamide (6a11) confirmed the structure of the target compounds. The in vitro antifungal activity of the target compounds against R. solani was evaluated at 100 µg/mL. The structure–activity relationship analysis results revealed that antifungal activity was highest when the substitution activity was at position 6. Moreover, the position and number of chlorine atoms directly affected the antifungal activity. Further in vitro bioassays revealed that 6a16 (EC50 = 9.06 mg/L) had excellent antifungal activity against R. solani that was higher than that of the commercial fungicide fluconazole (EC50 = 12.29 mg/L) but lower than that of bixafen (EC50 = 0.34 mg/L). Scanning electron microscopy), 7.33 (SEM) revealed that N-(2-((6,8-dichloro-4-oxoquinazolin-3(4H)-yl)methyl)phenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide (6a16) also affected the mycelial morphology. The findings revealed that molecular hybridization was an effective tool for designing antifungal candidates. Meanwhile, pyrazolecarbamide derivatives bearing a quinazolinone fragment exhibited potential antifungal activity against R. solani

Mn-containing bioceramics inhibit osteoclastogenesis and promote osteoporotic bone regeneration via scavenging ROS

Osteoporosis is caused by an osteoclast activation mechanism. People suffering from osteoporosis are prone to bone defects. Increasing evidence indicates that scavenging reactive oxygen species (ROS) can inhibit receptor activator of nuclear factor κB ligand (RANKL)-induced osteoclastogenesis and suppress ovariectomy-induced osteoporosis. It is critical to develop biomaterials with antioxidant properties to modulate osteoclast activity for treating osteoporotic bone defects. Previous studies have shown that manganese (Mn) can improve bone regeneration, and Mn supplementation may treat osteoporosis. However, the effect of Mn on osteoclasts and the role of Mn in osteoporotic bone defects remain unclear. In present research, a model bioceramic, Mn-contained β-tricalcium phosphate (Mn-TCP) was prepared by introducing Mn into β-TCP. The introduction of Mn into β-TCP significantly improved the scavenging of oxygen radicals and nitrogen radicals, demonstrating that Mn-TCP bioceramics might have antioxidant properties. The in vitro and in vivo findings revealed that Mn2+ ions released from Mn-TCP bioceramics could distinctly inhibit the formation and function of osteoclasts, promote the differentiation of osteoblasts, and accelerate bone regeneration under osteoporotic conditions in vivo. Mechanistically, Mn-TCP bioceramics inhibited osteoclastogenesis and promoted the regeneration of osteoporotic bone defects by scavenging ROS via Nrf2 activation. These results suggest that Mn-containing bioceramics with osteoconductivity, ROS scavenging and bone resorption inhibition abilities may be an ideal biomaterial for the treatment of osteoporotic bone defect

COLLISIONAL ORIENTATION TRANSFER FACILIATED POLAROZATION SPECTROSCOPY

Funded by NSF PHY 0555608 and PHY 0855502.Author Institution: Temple University; Lehigh UniversityCollisional orientation transfer facilitated V-type double-resonance polarization spectroscopy technique was applied to study the A-b complex of Rb$_{2}$ and Cs$_{2}$. Since spectral congestion makes it difficult to find isolated pump transitions for heavy molecules such as Rb$_{2}$ and Cs$_{2}$, this technique significantly enlarges the range of rotational levels that can be observed per vibrational level. Collisional satellite lines with $\Delta$J up to 58 were observed in the Rb$_{2}$ polarization experiment. In the Cs$_{2}$ experiment, due to weaker Franck-Condon factors, collisional satellite lines with $\Delta$J$_{max}$ equals to 12 were observed. Collisional orientation transfer in polarization spectroscopy was first observed with buffer gas pressure of several hundred Torr. The high pressure led to loss of spectral resolution from collisional broadening. Only 1 to 3 Torr of argon buffer gas pressure was used in our experiments to obtain spectra with much higher resolution. Among the six types of possible probe signals, we assigned and analyzed the signals from the V type excitation scheme. The data was used in the global deperturbation analysis of the A-b complex of both Rb$_{2}$ and Cs$_{2}$

SPIN-ORBIT MIXING IN THE A\,^1\Sigma^+_u AND b\,^3\Pi_{0u} STATES OF THE RUBIDIUM DIMER

Author Institution: Universite Lyon 1 and CNRS (LASIM, UMR 5579), 69622 Villeurbanne, France; Department of Physics and Astronomy, SUNY; Stony Brook, NY 11794-3800; Laboratoire Aime Cotton, CNRS, Bat. 505, Campus d'Orsay, 91405; Orsay, France; Physikalisch-Technische Bundesanstalt, Braunschweig, Germany; Department of Physics, Temple University, Philadelphia, PA 19122-6082The A\,^{1}\Sigma_u^{+} and b\,^3\Pi_{0u} states of the rubidium dimer has been re-investigated experimentally, adding to the considerable array of upper state term values determined from earlier work (performed at Laboratoire Aime Cotton to characterize the electronic ground state). A polarization labelling experiment probed a series of levels from $v$=0, $J$=71 in the X\,^{1}\Sigma_g^{+} state, and (A\,^{1}\Sigma_u^{+}\sim b\,^3\Pi_{0u})\,\rightarrow\,X\,^{1}\Sigma_g^{+} fluorescence spectra have been recorded on an FT spectrometer following excitation of low-lying vibrational levels in the $A$ state by a Ti:sapphire laser operating with long wavelength optics. Data for $^{85}$Rb$_{2}$, $^{85}$Rb$^{87}$Rb and $^{87}$Rb$_{2}$ are modeled using the discrete variable representation, fitting to numerical potential curves and Morse-type spin-orbit functions starting from \emph{ab initio} potentials and spin-orbit functions. The fit has confirmed absolute vibrational numbering in the $A$ state (the vibrational assignment in the $b$ state looks convincing but is not definitive). The fit currently returns a root mean square residual of 0.075 cm$^{-1}$, which is 15 $\times$ the estimated experimental uncertainty, reflecting the fact that information particularly on the $b$ state is still sparse. Including the b\,^3\Pi_{1} component in the Hamiltonian did not improve the fit. Nevertheless, the fit provides useful estimates of term values and of spin-orbit mixing effects.\newline Work at Stony Brook was supported by NSF grant PHY 0652459 and at Temple University by NSF PHY 0555608

Stocking density affects transcriptome changes in the hypothalamic-pituitary-gonadal axis and reproductive performance in ducks

The hypothalamic-pituitary-adrenal (HPA) axis and hypothalamic-pituitary-gonadal (HPG) axis plays a central role in mediating physiological responses related to the reproductive system under any stressful condition. However, the molecular mechanism underlying the effects of stress on physiology still needs to be elucidated. This study demonstrated that increasing the stocking density from 4 to 8 birds/m2 during the laying period decreased the egg production rate of laying ducks by 13.04 − 63.55% and feed intake by 7.40 − 23.44%. Transcriptome analysis between high- and low-feeding-density laying ducks revealed 469, 509, 428 and 210 differentially expressed genes (DEGs) in the hypothalamus, pituitary, ovary and follicular membrane, respectively. Gene ontology (GO) and KEGG enrichment analysis showed that the DEGs in the hypothalamus and pituitary were primarily enriched in the biostimulation and dopamine secretion pathways. The major enrichment pathways in the ovarian and follicular membranes involved lipid metabolism, negative regulation of inflammatory response, and steroid hormone biosynthesis. Among the DEGs in the HPG system, POMC and GnRH1 were identified, which may be manifesting their crucial roles in regulating the stress response and reproduction. Our data showed that a high stocking density as environmental stress negatively affects the reproductive performance in ducks through transcriptional changes in the HPG axis.Highlights Raising the stocking density from 4 to 8 birds/m2 decreased the egg production rate and feed intake in laying ducks. The transcriptome indicated that stocking density affects the stress response of laying ducks through the hypothalamus-pituitary. The stress signals are subsequently transmitted to affect gene expression related to the reproduction process in laying ducks’ ovarian and follicular tissues. The hypothalamic expression of POMC and GnRH1 may play a central role in integrating stress signals and the reproductive processes of laying ducks