A novel method for the synthesis of sulfur substituted-cyclopyrophosphate of cADPR analogs

A facile and efficient protocol for the synthesis of sulfur substituted-cyclopyrophosphate of cIDPRE(P_S~1-cIDPRE) was developed.The key step was the cyclization process which was completed by the sulfur substituted cyclization precursor 1b via the one-pot phosphoramidite strategy.     

Wave-activity relation containing wave-basic flow interaction based on decomposition of general potential vorticity

On the basis of the general potential vorticity theorem(GPV),a new wave-activity relation is derived in an ageostrophic and nonhydrostatic dynamic framework.Whe...     

Recent Advances on Metal-Organic Frameworks in the Conversion of Carbon Dioxide

With the development of modern industry,global warming is becoming a challenging issue due to the emissions of large quantities of greenhouse gases,mainly carbon dioxide(CO₂).The conversion of CO₂to useful compounds is considered as an effective and economic way to solve such a climate problem.Metal-organic frameworks(MOFs)are an emerging class of porous crystalline materials that have shown great potential in the conversion of CO₂.The advantages of MOFs in CO 2 conversion lie in their high surface areas,adjustable pore size,and high porosity.More importantly,desirable functional sites can be easily designed and precisely installed to the pore wall of target MOFs by pre-assembly and/or post-synthetic modification(PSM)ways.This review summarizes the recent advances in constructing MOF catalysts for the application in CO₂conversion.We believe that the design and synthesis of MOF catalysts for CO₂conversion can be a promising way to solve the“greenhouse effect”.     

A new feruloyl amide derivative from the fruits of Tribulus terrestris

A new feruloyl amide derivative, named tribulusamide C, was isolated from the fruits of Tribulus terrestris. Its structure was determined on the basis of spectroscopic analysis including IR, 1-D-, 2-D-NMR and HR-ESI-MS. The structure of tribulusamide C was characterised by a unit of pyrrolidine-2,5-dione, which distinguished it from other lignanamides previously isolated from the fruits of T. terrestris.     

Fe掺杂Mn/TiO2低温脱硝催化剂的催化性能研究

采用氧化沉淀-浸渍法制备了不同含量Fe掺杂的Fe-Mn/TiO2低温脱硝催化剂,考察了催化剂在80~180 ℃范围内的脱硝能力并通过XRD、BET、TG、H2-TPR、NH3-TPD等测试手段,对催化剂的物理化学性质进行了表征.实验结果表明,Fe的加入并没有改变Mn/TiO2的主要晶相,仍是锐钛矿型的TiO2,MnOx和FeOx均以非晶态结构高度分散于载体表面,而且Fe的加入可以有效地改善催化剂的微观形貌、比表面积及表面酸性位点,从而提高其低温脱硝性能.Fe掺量在Fe/Ti为0.10时催化剂具有最佳性能,在120 ℃时脱硝率可达90;以上.     

Identification of Pharmacophoric Fragments of DYRK1A Inhibitors Using Machine Learning Classification Models

Dual-specific tyrosine phosphorylation regulated kinase 1 (DYRK1A) has been regarded as a potential therapeutic target of neurodegenerative diseases, and considerable progress has been made in the discovery of DYRK1A inhibitors. Identification of pharmacophoric fragments provides valuable information for structure- and fragment-based design of potent and selective DYRK1A inhibitors. In this study, seven machine learning methods along with five molecular fingerprints were employed to develop qualitative classification models of DYRK1A inhibitors, which were evaluated by cross-validation, test set, and external validation set with four performance indicators of predictive classification accuracy (CA), the area under receiver operating characteristic (AUC), Matthews correlation coefficient (MCC), and balanced accuracy (BA). The PubChem fingerprint-support vector machine model (CA = 0.909, AUC = 0.933, MCC = 0.717, BA = 0.855) and PubChem fingerprint along with the artificial neural model (CA = 0.862, AUC = 0.911, MCC = 0.705, BA = 0.870) were considered as the optimal modes for training set and test set, respectively. A hybrid data balancing method SMOTETL, a combination of synthetic minority over-sampling technique (SMOTE) and Tomek link (TL) algorithms, was applied to explore the impact of balanced learning on the performance of models. Based on the frequency analysis and information gain, pharmacophoric fragments related to DYRK1A inhibition were also identified. All the results will provide theoretical supports and clues for the screening and design of novel DYRK1A inhibitors.     

Membrane fluidity altering and enzyme inactivating in sarcoma 180 cells post the exposure to sonoactivated hematoporphyrin in vitro

Sonodynamic therapy (SDT) is a novel tumor therapy method. We investigated membrane fluidity, activity of the enzymes and membrane morphology in vitro post hematoporphyrin-SDT treatment. Furthermore, the potential mechanisms behind the changes in membrane fluidity and enzymic activity were discussed. Tumor cells were exposed to ultrasound at 1.75 MHz for up to 3 min in the presence and absence of hematoporphyrin. Fluorescence polarization, contents of Malonaldehyde, and levels of free fatty acid were assessed. Activity of enzymes was checked by the plumbic nitrate detection method. For the morphologic study, a scanning electron microscope was used to observe the cellular surface. Ultrasonically induced cell damage increased in the presence of HPD (from 15% to 24%). Compared with ultrasound treatment alone, the fluidity decreased from 5.037 to 3.908, malonaldehyde content and free fatty acid level increased from 0.743 nmol/mL to 0.979 nmol/mL and from 237.180 μmol/L to 730.769 μmol/L, respectively, post ultrasound combined with HPD treatment. Inactivity of adenylate cyclase and guanylate cyclase and significant deformation of the cellular surface were also observed post SDT treatment. Our results suggested that alterations in membrane modality and lipid composition played important roles in SDT-mediated inhibition of tumor growth, even inducing tumor cell death, which might be attributed to a sono-chemical activation mechanism.     

6-(Hetero)arylindolizino[1,2-c]quinolines as highly fluorescent chemical space: Synthesis and photophysical properties

A highly fluorescent indolizino[1,2-c]quinoline with a substituent at the C6 position was designed and synthesized as a new indolizine-quinoline hybrid structure via a tetracyclic lactam. Various (hetero)aryl groups were introduced at the C6 site of this basic skeleton to display intriguing photophysical properties.     

Entropy Generation for Negative Frictional Pressure Drop in Vertical Slug and Churn Flows

It is widely accepted that the frictional pressure drop is impossible to be negative for pipe flow. However, the negative frictional pressure drops were observed for some cases of two-phase slug and churn flows in pipes, challenging the general sense of thermodynamic irreversibility. In order to solve this puzzling problem, theoretical investigations were performed for the entropy generation in slug and churn flows. It is found that the frictional pressure drop along with a buoyancy-like term contributes to the entropy generation due to mechanical energy loss for steady, incompressible slug and churn flows in vertical and inclined pipes. Experiments were conducted in a vertical pipe with diameter as 0.04 m for slug and churn flows. Most of the experimental data obtained for frictional pressure drop are negative at high gas–liquid ratios from 100 to 10,000. Entropy generation rates were calculated from experimental data. The results show that the buoyancy-like term is positive and responsible for a major part of entropy generation rate while the frictional pressure drop is responsible for a little part of entropy generation rate, because of which the overall entropy generation due to mechanical energy loss is still positive even if the frictional pressure drop is negative in vertical slug and churn flows. It is clear that the negative frictional pressure drops observed in slug and churn flows are not against the thermodynamics irreversibility.