The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR) and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists

Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA) and Comparative Similarity Indices Analysis (CoMSIA) models produced statistically significant results with the cross-validated correlation coefficients q2 of 0.658 and 0.567, non-cross-validated correlation coefficients r2 of 0.988 and 0.978, and predicted correction coefficients r2pred of 0.715 and 0.793, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of novel potent AR antagonists. A set of 30 new analogs were proposed by utilizing the results revealed in the present study, and were predicted with potential activities in the developed models

Hydrate-based CO2 (carbon dioxide) capture from IGCC (integrated gasification combined cycle) synthesis gas using bubble method with a set of visual equipment

The hydrate-based carbon dioxide (CO2) capture from the integrated gasification combined cycle (IGCC) synthesis gas using the bubble method is investigated with a set of visual equipment in this work. The gas bubble is created with a bubble plate on the bottom of the equipment. By the visual equipment, the hydrate formation and the hydrate shape are visually captured. With the move of the gas bubble from the bottom to the top of the reactor, gas hydrate forms firstly from the gas-liquid boundary around the bubble, then the hydrate gradually grows up and piles up in the bottom side of the bubble to form a hydrate particle. The gas hydrate shape is affected by the gas flow rate. The hydrate is acicular crystal at the low gas flow rate while the hydrate is fine sand-like crystal at the high gas flow rate. The bubble size and the gas flow rate have an obvious impact on the hydrate-based CO2 separation process. The experimental results show the gas bubble of 50 mu m and the gas flow rate of 6.75 mL/min/L are ideal for CO2 capture from IGCC synthesis gas under the condition of 3.0 MPa and 274.15 K. (C) 2012 Elsevier Ltd. All rights reserved.</p

Thick MgB2 film with (101) oriented micro-crystals

Very thick, ~ 40 $\mu$m, clean, and highly textured MgB2 film was effectively grown on an Al2O3 substrate. The fabrication technique is by the hybrid physical-chemical vapor deposition (HPCVD) using B2H6 gas and Mg ingot as the sources. The X-ray diffraction (XRD) analysis shows a highly (101)-oriented MgB2 crystal structure without any impurity detected. There is no signal from the substrate in the XRD spectrum, indicating that the film thickness exceeds the X-ray penetration length. Scanning electron microscopy (SEM) reveals that the film is composed of highly-packed MgB2 micro-crystals with a uniform size distribution of about 2 $\mu$m in diameter and 0.2 $\mu$m in thickness. According to the compositional analysis of energy-dispersive X-ray spectroscopy (EDX), no oxygen, hence no MgO, exists in the textured film, consistent with the XRD result. Also, the transport properties are similar to those of a single crystal, indicating a clean film of good crystallite. The zero field transition temperatures are determined as TC(onset) = 39.2 K and TC(zero) = 38.4 K, giving a sharp transition typical of a clean sample. The residual resistivity ratio (RRR) is determined as 6.4 and the magnetoreisitance (MR) is about 28 % at 40 K under the applied field of 9 T, which are similar to those of a single crystal. The zero temperature upper critical field, HC2(0), is extrapolated as 19 T from the TC(onset) at applied field up to 9 T.Comment: 10 pages, 4 figure

Protein/polysaccharide intramolecular electrostatic complex as superior food-grade foaming agent

High-performance foaming agents are widely required in the food industry. In this study, the relationship between electrostatic interaction of whey protein isolate (WPI)/alginate (ALG) and the resultant foaming properties were investigated systematically. The phase diagram of WPI/ALG was established in terms of protein/polysaccharide mixing ratio (r) and pH. The results show that the foaming capacity of WPI/ALG complexes is almost the same across different regions of the phase diagram, while the foam stability varies significantly. At pHs 7.0 and 0.5 where no electrostatic complexation occurs, the foam stability is found to decrease monotonically with decreasing r. At pH 4.0 and particular mixing ratios, i.e., r = 1 and 2, intramolecular soluble complexes are formed and the particular WPI/ALG complexes yield the best foam stability, as compared to other electrostatic complexes or individual components. The half-life (t1/2) of the foams stabilized by the intramolecular electrostatic complexes is as long as 4000 s at a very low WPI/ALG concentration of 0.1% w/w. The foaming properties are in line with the foam viscosity, interfacial adsorption behavior and microstructures of the complexes observed at the air-water interface. This demonstrates that the protein/polysaccharide intramolecular electrostatic complex, more specifically at the stoichiometry, could potentially act as a superior foaming agent in the food industry

A system-level mechanistic investigation of traditional Chinese medicine, Yinlai Decoction, for related diseases

Purpose: To systemically explore the pharmacological mechanisms of traditional Chinese medicine, Yinlai Decoction (YD), used in the clinical management of pediatric diseases such as pneumonia and recurrent respiratory tract infections.Methods: An ingredient-target-disease database of YD was constructed using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). First, the molecular targets related to lung and stomach diseases were searched and screened to avoid duplication. Second, the associations between these molecular targets were evaluated via Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) and Gene Ontology (GO) and Pathway enrichment analysis in STRING.Results: A total of 627 chemical ingredients and 654 protein targets in YD were obtained. After further screening, 38 molecular targets linked to respiratory diseases, inflammatory responses and various infections were identified. Finally, 576 GO terms and 75 KEGG pathway terms were obtained by analyzing gene functional annotation clusters and abundance value of these targets. Most of these terms were closely related to the inflammatory response.Conclusion: Based on these in silico findings, the use of YD for treating respiratory diseases, inflammation and various infections, most probably via the suppression of inflammation, has been established. The approach adopted in this study can serve as a model methodology to develop an innovative TCM candidate drug at a network pharmacology level.Keywords: Yinlai Decoction, Network (System) pharmacology, Inflammation, Interacting genes/proteins, Gene ocntology, Pathway enrichment analysi

Integration of the Vegetation Phenology Module Improves Ecohydrological Simulation by the SWAT-Carbon Model

Vegetation phenology and hydrological cycles are closely interacted from leaf and species levels to watershed and global scales. As one of the most sensitive biological indicators of climate change, plant phenology is essential to be simulated accurately in hydrological models. Despite the Soil and Water Assessment Tool (SWAT) has been widely used for estimating hydrological cycles, its lack of integration with the phenology module has led to substantial uncertainties. In this study, we developed a process-based vegetation phenology module and coupled it with the SWAT-Carbon model to investigate the effects of vegetation dynamics on runoff in the upper reaches of Jinsha River watershed in China. The modified SWAT-Carbon model showed reasonable performance in phenology simulation, with root mean square error (RMSE) of 9.89 days for the start-of-season (SOS) and 7.51 days for the end-of-season (EOS). Simulations of both vegetation dynamics and runoff were also substantially improved compared to the original model. Specifically, the simulation of leaf area index significantly improved with the coefficient of determination (R2) increased by 0.62, the Nash&ndash;Sutcliffe efficiency (NSE) increased by 2.45, and the absolute percent bias (PBIAS) decreased by 69.0 % on average. Additionally, daily runoff simulation also showed notably improvement, particularly noticeable in June and October, with R2 rising by 0.22 and NSE rising by 0.43 on average. Our findings highlight the importance of integrating vegetation phenology into hydrological models to enhance modeling performance