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Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands

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Science China Chemistry 2013年第10期56卷 1402-1412页

作者： ZHANG GuoDong ge hu GU Qiong XU Jun School of Pharmaceutical Sciences Sun Yat-sen University

human intestinal carboxyl esterase （hiCE） is a drug target for ameliorating irinotecan-induced diarrhea. By reducing irinotecan- induced diarrhea, hiCE inhibitors can improve the anti-cancer efficacy of irinotecan. To find effective hiCE inhibitors, a new virtual screening protocol that combines pharmacophore models derived from the hiCE structure and its ligands has been pro- posed. The hiCE structure has been constructed through homology techniques using hCESI＇s crystal structure. The hiCE structure was optimized via molecular dynamics simulations with the most known active hiCE inhibitors docked into the structure. An optimized pharmacophore, derived from the receptor, was then generated. A ligand-based pharmacophore was also generated from a larger set of known hiCE inhibitors. The final hiCE inhibitor predictions were based upon the virtual screening hits from both ligand-based and receptor-based pharmacophore models. The hit rates from the ligand-based and receptor-based pharmacophore models are 88% and 86%, respectively. The final hit rate is 94%. The two models are highly consistent with one another （85%）. This proves that both models are reliable.

关键词： carboxyl esterase pharmacophore virtual screening anti-cancer

Determination of Vitamin B_1 in Pharmaceutical Preparations by Flow-injection Analysis with Biamperometric Detection

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Chemical Research in Chinese Universities 2005年第6期21卷 650-653页

作者： LI Li-jun CHENG Hao ZHAO Chuan hu Xiao-ge Department of Biological and Chemical Engineering Guangxi University of Technology Liuzhou 545006 P. R. China Institute of Analytical Science Northwest University Xi＇an 710069 P. R. China

A new electrochemical method for the on-line determination of vitamin B1 is presented. Based on dead-stop endpoint biamperometry by using two platinum foil electrodes with an applied potential difference of 150 mV, vitamin B1 can be oxidized by hexacyanoferrate （ Ⅲ ） in a sodium hydroxide medium via a reversible indicating couple Fe（ CN）6^4- /Fe（CN）6^3- The cell current is linear with the concentration of vitamin B1 in the concentration range of 4. 0 × 10^-6-1.0 × 10^ -3 mol/L with a detection limit of 8.0 ×10 ^-7 mol/L（0. 27 μg/mL）. Most familiar excipients, ions and vitamins do not interfere with the determination of vitamin B1. The method displays the advantages of simplicity, high efficiency（ 180 samples/h）, and high selectivity, and is suitable for the determination of vitamin B1 in pharmaceutical preparations.

关键词： Pharmaceutical analysis Biamperometry Vitamin B1 How-injection analysis

Topological Transition in Monolayer Blue Phosphorene with Transition-Metal Adatom under Strain

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Chinese Journal of Chemical Physics 2020年第4期33卷 443-449,I0001页

作者： ge hu Jun hu School of Physical Science and Technology&Jiangsu Key Laboratory of Thin Films Soochow UniversitySuzhou 215006China.

We carried out first-principles calculations to investigate the electronic properties of the monolayer blue phosphorene(BlueP)decorated by the group-IVB transition-metal adatoms(Cr,Mo and W),and found that the Cr-decorated BlueP is a magnetic half metal,while the Mo-and W-decorated BlueP are semiconductors with band gaps smaller than 0.2 *** biaxial strains make the band gaps close and reopen,and band inversions occur during this process,which induces topological transitions in the Mo-decorated BlueP(with strain of-5.75%)and W-decorated BlueP(with strain of-4.25%)from normal insulators to topological insulators(TIs).The TI gap is 94 meV for the Mo-decorated BlueP and218 me V for the W-decorated *** large TI gaps demonstrate the possibility to engineer topological phases in the monolayer BlueP with transition-metal adatoms at high temperature.

关键词： Topological transition Monolayer Blue phosphorene Biaxial strain Transition-metal adatom

Six-and five-coordinated Cr^(3+)in Ga_(2)geO_(5) invokes tunable broadband near-infrared emission toward night-vision applications

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Rare Metals 2023年第11期42卷 3787-3796页

作者： Chao-Yue Peng Bo Wang Li-Fang Yuan Kai-ge hu geng Chen Hao-Yi Wu Yi-hua hu Ya-Hong Jin School of Physics and Optoelectronic Engineering Guangdong University of TechnologyGuangzhou510006China School of Applied Physics and Materials Wuyi UniversityJiangmen529020China School of Electronics and Communications Guangdong Mechanical&Electrical PolytechnicGuangzhou510515China

Broadband near-infrared(NIR)light sources play a critical role in widespread applications such as advanced spectroscopy analysis and nondestructive *** of the most promising techniques is the fabrication of broadband NIR phosphor-converted light emitting diode(pc-LED).However,the purposeful design of a tunable ultra-broadband NIR-emitting phosphor in a single host is still a *** this work,Ga_(2)geO_(5) with two sites of six-coordinated[Ga1O_(6)]and five-coordinated[Ga2O_(5)]is chosen to host Cr^(3+),successfully producing tunable broadband NIR luminescence(680-1350 nm).It can be tuned largely from 828 to 970 nm with the full-width at half maximum(FWHM)varied from 208 to 258 nm just by simply adjusting the Cr^(3+)-doping *** tailoring of the Cr^(3+)NIR spectral emission is ascertained to the site occupation preference and *** encapsulation of a prototype of NIR pc-LED with an output power of 29.5mW@390 mA is conducted for the implementation of night-vision *** work provides a novel broadband NIR phosphor by Cr^(3+)-doping in both the sixand five-coordination field,meanwhile,further demonstrating the feasibility of discovering new host material with more than one crystallographic site for Cr^(3+)to trigger tunable broadband NIR emission.

关键词： Cr^(3+) Near-infrared(NIR)emission Broadband Phosphor Night-vision

Lactic Acid Inhibits NF-kB Activation by Lipopolysaccharide in Rat Intestinal Mucosa Microvascular Endothelial Cells

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Agricultural Sciences in China 2011年第6期10卷 954-959页

作者： LIU Jing XUE Jiu-zhou Zhu Zhi-ning hu ge REN Xiao-ming Animal Science and Technology College Beijing University of Agriculture Beijing 102206 P.R. China

To investigate whether lactic acid could inhibit the LPS-activation of NF-κB p65 in rat intestinal mucosa microvascular endothelial cells （RIMMVECs）, RIMMVECs, cultured in vitro, were pretreated with different concentrations of lactic acid and then exposed to lipopolysaccharide （LPS）. Cells and cell culture media were then collected at different time intervals. Production of tumor necrosis factor-a （TNF-a） and interleukin-6 （IL-6） was examined at the protein level by enzyme-linked immunosorbent assay. The influence of lactic acid on the LPS-activation of NF-κB was examined at mRNA and protein levels by real-time quantitative PCR and Western blot analysis, respectively. TNF-a and IL-6 protein levels were significantly decreased after pretreatment with lactic acid compared with cells exposed to LPS only. After pretreatment with 7.5, 5.0, and 2.5 μL mL-1 lactic acid, NF-κB mRNA levels were increased by 1.51-, 2.62- and 3.00-fold, respectively, compared with levels in control cells without LPS treatment. Western blot analysis indicated that the level of NF-κB p65 in the lactic acid-pretreated group was significantly lower than that in the group treated with LPS only （positive control） and was unchanged compared with the group without LPS treatment （blank control）. These results suggest that lactic acid may inhibit LPS-activation of NF-κB, leading to the down-regulation of TNF-a and IL-6.

关键词： lactic acid RMMIVECs LPS NF-κB

Application of Ceramic Coat Synthesized by In-Situ Combustion Synthesis to BF Tuyere

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Journal of Iron and Steel Research International 2007年第2期14卷 70-72页

作者： YANG Da-zheng GUAN Yong ZHANG Yue LI Jing hu Jun-ge LI Wen-zhu School of Material Science and Engineering University of Science and Technology Beijing Beijing 100081 China Angang Steel Co Ltd Angang Group Anshan 114001 Liaoning China School of Material Science and Engineering University of Science and Technology Liaoning Anshan 114051 Liaoning China

A novel technology of tuyere protection is introduced. The ceramic coat .is synthesized by using in-situ combustion process as the internal, external, and nose protecting coat of BF tuyeres. It can effectively protect the tuyeres and reduce heat loss by cooling water. The technglogy is quick-acting, easy to use, energy-saving and can make tuyeres have long service life. The feasibility of the application of the tuyere ceramic coat is discussed and the energy-saving effect of the tuyere is compared with that of the tuyeres lined with refractory.

关键词： BF tuyere in-situ combustion synthesis energy-saving technology

Investigation on Azoospermia Factor (AZF) Microdeletion and Sex-determining Region Y (SRY) of the Y Chromosome in Male Infertility

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Journal of Reproduction and Contraception 2013年第2期24卷 88-94页

作者： Li-hua LU Fei-xue hu Song ge Laboratory of genetics Deptment of Laboratory Medicine Peking University Shenzhen Hospital

Objective To determine the incidence of azoospermia faetor （AZF） microdeletions of Y chromosome in male infertility and to investigate the mechanism of sex-determining region Y （SRY） in sex differentiation. Methods The mierodeletion of AZF was detected by multiplex polymerase chain reaction （PCR） using Y-chromosome specific sequence tagged sites （STSs）, and SRY was analyzed by PCR and sequencing. Results There were 100 cases with AZF microdeletion and the ratio of AZF microdeletion was 6.8% over all 1 474 cases. The ratios of AZF microdeletion of azoospermia group and severe oligozoospermia group were 9.0% and 7.1%, respectively, which was significantly different from oligozoospermia group （P〈 0. 05）. There were 67 cases with 5 STSs mierodeletion of sY152, sY239, sY243, sY254 and sY255. There were 20 cases with long fragment deletion more than 10 STSs, and the patterns of AZF microdeletion in other 13 cases were rare. In all 9 patients with disorders of sex differentiation, there were 6patients with SRY-absent and AZF-absent. There was no mutation of SRY gene by sequencing in other 3 patients with SRY-positive. Conclusion Deletions in AZF region of Y chromosome are specific with diagnoses with spermatogenesis disorder. Deletions of sY152, sY239, sY243, sY254 and sY255 occur the most frequently. SRY was an important candidate gene of testis-determining factor （TDF） gene.

关键词： sex-determining region Y (SRY) azoospermia factor (AZF) sex differentiation spermatogenesis

Facile fabrication of highly flexible,porous PEDOT:PSS/SWCNTs films for thermoelectric applications

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Chinese Physics B 2022年第2期31卷 50-59页

作者： Fu-Wei Liu Fei Zhong Shi-Chao Wang Wen-He Xie Xue Chen Ya-ge hu Yu-Ying ge Yuan Gao Lei Wang Zi-Qi Liang College of Physics and Electronic Engineering Xinyang Normal UniversityXinyang 464000China Shenzhen Key Laboratory of Polymer Science and Technology College of Materials Science and EngineeringShenzhen UniversityShenzhen 518060China Department of Materials Science Fudan UniversityShanghai 200433China

High-performance organic composite thermoelectric(TE)materials are considered as a promising alternative for harvesting heat ***,composite films of poly(3,4-ethyienedioxythiophene):poly(styrene sulfonate)/single-walled carbon nanotubes(PEDOT:PSS/SWCNTs)were fabricated by utilizing a convenient solution mixing ***,the as-prepared hybrid films were treated using sulfuric acid(H_(2)SO_(4))to further optimize the TE *** morphological studies revealed that the sulfuric acid treated PEDOT:PSS/SWCNTs composite samples all possessed porous *** to the successful fabrication of highly conductive networks,the porous nano-architecture also exhibited much more excellent TE properties when compared with the dense structure of the pristine *** the post-treated sample,a high power factor of 156.43μW·m^(-1)·K^(-2)can be achieved by adjusting the content of CNTs,which is approximately 3 orders of magnitude higher than that of the corresponding untreated samples(0.23μW·m^(-1)·K^(-2)).Besides,the obtained films also showed excellent mechanical flexibility,owing to the porous nanostructure and the strong p–p interactions between the two *** work indicates that the H_(2)SO_(4) treatment could be a promising strategy for fabricating highly-flexible and porous PEDOT:PSS/SWCNTs films with high TE performances.

关键词： porous film thermoelectric properties flexibility

Differences Between the Concentrations in Rabbit Body Fluid of Berberine Hydrochloride, Chlorogenic Acid, Baicalin, and Their Minimal Inhibitory Concentrations

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Agricultural Sciences in China 2009年第9期8卷 1143-1147页

作者： ZHANG Tao huANG hui-ling ZHANG Shuang LU Ping hu ge SUO Zhan-wei JIANG Dai-xun MU Xiang Beijing Key Laboratory of Traditional Chinese Veterinary Medicine Beijing University of Agriculture Beijing 102206 P.R.China College of Animal Science and Technology Hebei Agricultural University Baoding 071001 P.R.China Institute of Zoology Chinese Academy of Sciences Beijing 100101 P.R.China Beijing Key Laboratory of New Technology in Agricultural Application Beijing University of Agriculture Beijing 102206 P.R.China

To explore the relationship between the heat-clearing and detoxicating functions and the bacteriostatic actions of berberine hydrochloride （Ber. H）, chlorogenic acid （Chlo. A）, and baicalin （Bai）, their concentrations in rabbit body fluid were compared with their minimal inhibitory concentrations （MICs）. Their concentrations in rabbit blood and tissue fluid were determined by reversed-phase high performance liquid chromatography, and their MICs to Escherichia coli were determined by tube dilution method. The results showed that the peak concentrations of Ber. H, Chlo. A, and Bai in rabbit blood were 3.2, 5.03, and 7.63 μg mL^-1, and in rabbit tissue fluid were 0.12, 0.11, and 0.12 μg mL^-1, respectively. Their MICs to E. coli were, respectively, 1.0×10^3, 3.75 × 10^3, and 6.75 ×10^3μg mL^-1, which were far higher than the concentrations in rabbit body fluids. This study indicates that Ber. H, Chlo. A, and Bai have weak bacteriostatic actions and do not reach their effective inhibitory concentrations in rabbit body fluids, and their heat-clearing and detoxicating functions are independent on the bacteriostatic actions.

关键词： berberine chlorogenic acid baicalin plasma concentration tissue fluid concentrations MIC