Microwave-assisted, one-pot syntheses and fungicidal activity of polyfluorinated 2-benzylthiobenzothiazoles
作者：
Huang, Wei;Yang, Guang-Fu
* （ 期刊：
Bioorganic & Medicinal Chemistry ,2006年14(24):8280-8285 ISSN：0968-0896
通讯作者：
Yang, Guang-Fu
（ 作者机构：
[Yang, Guang-Fu; Huang, Wei; Yang, GF] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构：
[Yang, Guang-Fu] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
关键词：
Benzothiazole;Fungicidal activity;Microwave irradiation;One-pot synthesis
摘要：
Polyfluorinated 2-benzylthiobenzothiazoles 3a-l are prepared via a microwave-assisted, one-pot procedure. The advantages, such as good to excellent yields, shorter reaction time (14-21 min), readily available starting material, and simple purification procedure, distinguish the present protocol from other existing methods used for the synthesis of 2-benzylthiobenzothiazoles. Bioassay indicated that most of the compounds showed significant fungicidal activity against Rhizoctonia solani, Botrytis cinereapers, and Dothiorella gregaria at a dosage of 50 μg/mL. Interestingly, compared to the control of commercial fungicide, triadimefon, compound 3c exhibited much higher activities against R. solani, B. cinereapers, and D. gregaria, which showed that the polyfluorinated 2-benzylthiobenzothiazoles can be used as lead compound for developing novel fungicides. © 2006 Elsevier Ltd. All rights reserved.
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英文
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Recognition of secondary structures in proteins by a diiron(III) complex via a hydrolytic pathway
作者：
Pan, QH;Jiang, W;Liao, ZR;Zhang, TL;Liu, CL*
期刊：
INORGANIC CHEMISTRY ,2006年45(2):490-492 ISSN：0020-1669
通讯作者：
Liu, CL
作者机构：
[Liu, CL] Huazhong Univ Sci & Technol, Dept Chem, Wuhan 430074, Peoples R China.;Huazhong Normal Univ, Dept Chem, Wuhan 430079, Peoples R China.
通讯机构：
[Liu, CL] H;Huazhong Univ Sci & Technol, Dept Chem, Wuhan 430074, Peoples R China.
关键词：
TRANSITION-METAL-COMPLEXES;PALLADIUM(II) COMPLEX;COPPER(II) COMPLEX;PEPTIDE-BONDS;CLEAVAGE;METHIONINE;CHAINS
摘要：
The diiron(III) complex Fe2(DTPB)(μ2-O)(μ2-OAc) Cl(BF4)2 [DTPB = 1,1,4,7,7-pentakis(2′-benzimidazol- 2-yl-methyl)triazaheptane, OAc = acetate] exhibits a similar affinity for proteins belonging to different structural patterns. However, this diiron complex is sensitive to secondary structures in a protein when it is used to promote the protein hydrolysis, indicating that some metal complexes, such as artificial proteolytic agents, could become a new hydrolytic probe of protein structures. © 2006 American Chemical Society.
语种：
英文
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Interactions of aryloxyphenoxypropionic acids with sensitive and resistant acetyl-coenzyme A carboxylase by homology modeling and molecular dynamic simulations
作者：
Zhu, Xiao-Lei;Zhang, Li;Chen, Qiong;Wan, Jian;Yang, Guang-Fu
* （ 期刊：
Journal of Chemical Information and Modeling ,2006年46(4):1819-1826 ISSN：1549-9596
通讯作者：
Yang, Guang-Fu
作者机构：
[Yang, Guang-Fu; Zhu, Xiao-Lei; Chen, Qiong; Zhang, Li; Wan, Jian; Yang, GF] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构：
[Yang, Guang-Fu] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
会议名称：
The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)
会议时间：
2007-04-01
会议地点：
杭州
会议论文集名称：
第三届国际分子模拟与信息技术应用学术会议
摘要：
Acetyl-coenzyme A carboxylase (ACCase) has been identified as one of the most important targets of herbicides. In the present study, we constructed homology models of the carboxyl-transferase (CT) domain of ACCase from sensitive and resistant foxtail and used these models as templates to study the molecular mechanism of herbicide resistance and stereochemistry-activity relationships of aryloxyphenoxypropionates (APPs). In the homology modeling structures, the dimer of the CT domain was formed by the side-to-side arrangement of the two monomers, in such a way that the N domain of one molecule is placed next to the C domain of the other. The dimeric association of sensitive foxtail CT was found to differ from that of resistant foxtail CT, and the spatial orientation of two key residues, Leu-695 and Ile-695, in these dimers also differed. The mutation of Ile to Leu may perturb the conformation of the dimeric interface, which may account for the molecular mechanism of herbicide resistance. Further docking analysis indicated that the binding model of high-active compounds is similar to that in the crystal structure of the enzyme-ligand complex. The different spatial orientations of ester groups of the isomers of APPs may explain the stereochemistry-activity relationship. Ser-698 formed a H-bonding interaction with all of the docked ligands, while Tyr-728 formed a pi-pi stacking interaction with some of the APPs. These findings may enhance our understanding of the molecular mechanism of herbicide resistance and stereochemistry-activity relationships, which may provide a new starting point for the identification of more potent inhibitors against both sensitive and resistant ACCase.
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英文
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Sterically and electronically tunable and bifunctional organocatalysts: Design and application in asymmetric aldol reaction of cyclic ketones with aldehydes
作者：
Chen, Jia-Rong;Li, Xin-Yong;Xing, Xiao-Ning;Xiao, Wen-Jing*
期刊：
JOURNAL OF ORGANIC CHEMISTRY ,2006年71(21):8198-8202 ISSN：0022-3263
通讯作者：
Xiao, Wen-Jing
作者机构：
[Chen, Jia-Rong; Xiao, WJ; Li, Xin-Yong; Xing, Xiao-Ning] Cent China Normal Univ, Key lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Hubei, Peoples R China.;[Xiao, Wen-Jing] Cent China Normal Univ, Key lab Pesticide & Chem Biol, Minist Educ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Xiao, Wen-Jing] C;Cent China Normal Univ, Key lab Pesticide & Chem Biol, Minist Educ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
摘要：
Sterically and electronically tunable and bifunctional organocatalysts have been developed and evaluated in the direct aldol reaction of heterocyclic ketones. Catalysts with different substituents showed variable catalytic efficiency for analogous substrates, indicating the importance of fine-tuning the strength of the hydrogen bonding in the two NH groups. The reactions all proceeded in good to high yield and with excellent enantioselectivities ranging from 90% to >99% ee. In most cases, high diastereoselectivities ranging from 96/4 to 99/1 were obtained for the anti aldol adduct.
语种：
英文
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A general approach to porous crystalline TiO2 , SrTiO 3 , and BaTiO3 spheres
作者：
Wang, Yawen;Xu, Hua;Wang, Xiaobing;Zhang, Xi;Jia, Huimin;...
期刊：
JOURNAL OF PHYSICAL CHEMISTRY B ,2006年110(28):13835-13840 ISSN：1520-6106
通讯作者：
Zhang, Lizhi
作者机构：
[Zhang, Lizhi] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;Huazhong Univ Sci & Technol, Natl Coal Combust Lab, Wuhan 430074, Peoples R China.
通讯机构：
[Zhang, Lizhi] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
摘要：
Monodispersed porous crystalline TiO<inf>2</inf>, SrTiO<inf>3</inf>, and BaTiO<inf>3</inf> spheres were produced through a one-step hydrothermal process from amorphous TiO<inf>2</inf> spheres. The resulting samples were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and nitrogen sorption measurements. On the basis of the characterization results, we proposed a formation process of these porous spheres according to a mechanism analogous to the Kirkendall effect. This study provides a general way to synthesize porous titania-based spheres. ©2006 American Chemical Society.
语种：
英文
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Stereoselective synthesis and antifungal activities of (E)-alpha-(methoxyimino)benzeneacetate derivatives containing 1,3,5-substituted pyrazole ring
作者：
Li, Yan* ;Zhang, Hong-Quan;Liu, Jie;Yang, Xiang-Ping;Liu, Zhao-Jie
期刊：
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY ,2006年54(10):3636-3640 ISSN：0021-8561
通讯作者：
Li, Yan
作者机构：
[Li, Yan] Hubei Univ, Key Lab Synth & Applicat Organ Funct Mol, Educ Minist, Wuhan 430062, Hubei, Peoples R China.;Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Educ Minist, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Li, Yan] H;Hubei Univ, Key Lab Synth & Applicat Organ Funct Mol, Educ Minist, Wuhan 430062, Hubei, Peoples R China.
关键词：
strobilurins;(E)-alpha-(methoxyimino)benzeneacetates;1,3,5-substituted pyrazoles;fungicidal
摘要：
Thirteen novel (E)-α-(methoxyimino)benzeneacetate derivatives, the analogues of strobilurins, which contain two pharmacophoric substructures of the methyl (E)-methoxyiminoacetate moiety and 1,3,5-substituted pyrazole ring, were stereoselectively synthesized. It was found that the coupling reaction could give stereoselectively (E:Z ca. 14:1) the key intermediate material (E)-methyl 2-(hydroxyimino)-2-o-tolyl acetate (2). An X-ray crystallographic structure determination was carried out in a representative product. The preliminary bioassays indicated that all of the compounds 1 showed potent fungicidal activity against Rhizoctonia solani, Botrytis cinereapers, Gibberella zeae, Physalospora piricola, and Bipolaris mayclis.
Keywords: Strobilurins; (E)-α-(methoxyimino)benzeneacetates; 1,3,5-substituted pyrazoles; fungicidal
语种：
英文
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Simultaneous determination of benserazide and levodopa by capillary electrophoresis–chemiluminescence using an improved interface
作者：
He, Wei-Wei;Zhou, Xing-Wang;Lu, Jian-Quan*
期刊：
Journal of Chromatography A ,2006年1131(1-2):289-292 ISSN：0021-9673
通讯作者：
Lu, Jian-Quan
作者机构：
[Lu, Jian-Quan] Hubei Normal Univ, Hubei Key Lab Bioanalyt Technol, Huangshi 435002, Peoples R China.;Cent China Normal Univ, Dept Chem, Wuhan 430079, Peoples R China.
通讯机构：
[Lu, Jian-Quan] H;Hubei Normal Univ, Hubei Key Lab Bioanalyt Technol, Huangshi 435002, Peoples R China.
关键词：
Benserazide;Capillary electrophoresis;Chemiluminescence;Indirect detection;Interface;Levodopa
摘要：
A capillary electrophoresis coupling with indirect chemiluminescence detection method for the simultaneous determination of benserazide and levodopa has been developed. The detection interface was improved to simplify the capillary electrophoresis-chemiluminescence (CE-CL) system and the features of this improved interface were illustrated in this paper. The CE-CL conditions for the simultaneous determination of benserazide and levodopa were optimized. Under the optimal conditions, the CL intensity was linear with concentrations of levodopa in the range of 1.0 to 100.0 μg ml<sup>-1</sup>, and benserazide in the range of 10.0 to 1000 μg ml<sup>-1</sup>, respectively. The detection limits (S/N = 3) in turn were 1.85 μg ml<sup>-1</sup> for BS and 0.12 μg ml<sup>-1</sup> for L-dopa with relative standard deviations of less than 3%. The proposed method has been successfully applied to the determination of benserazide and levodopa in medopar tablets and spiked urine samples, demonstrating the feasibility and reliability of the proposed method. ©2006 Elsevier B.V. All rights reserved.
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英文
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Development of quantitative structure-activity relationships and its application in rational drug design
作者：
Yang, Guang-Fu* ;Huang, Xiaoqin
期刊：
CURRENT PHARMACEUTICAL DESIGN ,2006年12(35):4601-4611 ISSN：1381-6128
通讯作者：
Yang, Guang-Fu
作者机构：
[Yang, Guang-Fu] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.
通讯机构：
[Yang, Guang-Fu] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
关键词：
2D-QSAR;3D-QSAR;molecular descriptors;rational drug design;binding model
摘要：
Over forty years have elapsed since Hansch and Fujita published their pioneering work of quantitative structure-activity relationships (QSAR). Following the introduction of Comparative Molecular Field Analysis (CoMFA) by Cramer in 1998, other three-dimensional QSAR methods have been developed. Currently, combination of classical QSAR and other computational techniques at three-dimensional level is of greatest interest and generally used in the process of modern drug discovery and design. During the last several decades, a number of different mythologies incorporating a range of molecular descriptors and different statistical regression ways have been proposed and successfully applied in developing of new drugs, thus QSAR method has been proven to be indispensable in not only the reliable prediction of specific properties of new compounds, but also the help to elucidate the possible molecular mechanism of the receptorligand interactions. Here, we review the recent developments in QSAR and their applications in rational drug design, focusing on the reasonable selection of novel molecular descriptors and the construction of predictive QSAR models by the help of advanced computational techniques. © 2006 Bentham Science Publishers Ltd.
语种：
英文
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Organocatalytic C3-selective Friedel-Crafts alkylations of indoles with alpha,beta-unsaturated ketones
作者：
Li, DP;Guo, YC;Ding, Y;Xiao, WJ*
期刊：
Chemical Communications ,2006年(7):799-801 ISSN：1359-7345
通讯作者：
Xiao, WJ
作者机构：
[Li, DP; Ding, Y; Xiao, WJ; Guo, YC] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.;[Xiao, WJ] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Xiao, WJ] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
摘要：
The use of an equimolar amount of pyrrolidine and HClO4 (30 mol%) was found to be effective in promoting the conjugate addition of indoles to (E)-alpha,beta-unsaturated ketones, affording the corresponding beta-indolyl ketones in excellent yields.
语种：
英文
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Bioactive permethrin/beta-cyclodextrin inclusion complex
作者：
Yang, GF
* （ ;Wang, HB;Yangt, WC;Gao, DQ;Zhan, CG
期刊：
JOURNAL OF PHYSICAL CHEMISTRY B ,2006年110(13):7044-7048 ISSN：1520-6106
通讯作者：
Yang, GF
作者机构：
[Yang, GF] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.
通讯机构：
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
摘要：
Permethrin is popularly used in a variety of therapeutic areas. However, the poor water solubility of permethrin seriously limits its wider clinical applications. The present study demonstrates that solubility of permethrin in aqueous solution can considerably increase in the presence of β-cyclodextrin (β-CD). Extensive experimental data along with computational modeling reveal the formation of stable permethrin/β-CD inclusion complexes, including permethrin(β-CD) and permethrin(β-CD) <inf>2</inf>, through hydrophobic binding. Both permethrin(β-CD) and permethrin(β-CD)<inf>2</inf> complexes coexisted in aqueous solution, and the ratio of the concentration of permethrin(β-CD) complex to that of permethrin(β-CD)<inf>2</inf> complex was dependent on the concentration of β-CD. The complexation of permethrin with β-CD significantly improved the bioavailability of permethrin and, therefore, increased the bioactivity. The significant increase of the bioactivity of permethrin in the presence of β-CD provides an effective approach to improve the practical use of permethrin in public health and agriculture. ©2006 American Chemical Society.
语种：
英文
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Formation of supramolecular permethrin/β-cyclodextrin nanorods
作者：
Yang, Guang-Fu
（ ;Wang, Hong-Bo;Yang, Wen-Chao;Gao, Daquan;Zhan, Chang-Guo
* 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2006年125(11):111104 ISSN：0021-9606
通讯作者：
Zhan, Chang-Guo
作者机构：
Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430070, Peoples R China.;[Zhan, Chang-Guo] Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, 725 Rose St, Lexington, KY 40536 USA.
通讯机构：
[Zhan, Chang-Guo] U;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, 725 Rose St, Lexington, KY 40536 USA.
关键词：
nanostructured materials, organic compounds, self-assembly, scanning tunnelling microscopy
摘要：
Molecular dynamics simulations along with scanning tunneling microscopy (STM) imaging demonstrate the formation of a novel type of nanorods, with a stable [permethrin(β-CD)<inf>2</inf>]<inf>n</inf> structure in which the host:guest ratio is 2:1 and n=21-27 giving a length of ∼30.0-38.5 nm and an average diameter of ∼1.5 nm, self-assembled from an inclusion complex composed of permethrin and biocompatible β-cyclodextrin. ©2006 American Institute of Physics.
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英文
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Poly[tetraaquadi-μ3-malonato-calcium(II)zinc(II)]
作者：
Fu, Xu-Cheng;Li, Ming-Tian;Wang, Xiao-Yan;Wang, Cheng-Gang* ;Deng, Xiao-Tao
期刊：
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2006年62(6):m258-m260 ISSN：2053-2296
通讯作者：
Wang, Cheng-Gang
作者机构：
[Wang, Cheng-Gang] Cent China Normal Univ, Dept Chem, Wuhan 430079, Hubei, Peoples R China.;W Anhui Univ, Dept Biol & Chem, Luan 237000, Anhui, Peoples R China.
通讯机构：
[Wang, Cheng-Gang] C;Cent China Normal Univ, Dept Chem, Wuhan 430079, Hubei, Peoples R China.
摘要：
The title complex, [CaZn(C<inf>3</inf>H<inf>2</inf>O<inf>4</inf>) <inf>2</inf>(H<inf>2</inf>O)<inf>4</inf>]<inf>n</inf>, is a two-dimensional polymer and consists of CaO<inf>8</inf> and ZnO<inf>6</inf> polyhedra linked together by malonate ligands. The Ca<sup>II</sup> cation, lying on a twofold axis, is coordinated by two water molecules and six malonate O atoms. The Zn<sup>II</sup> cation, which lies on an inversion center in an octahedral environment, is coordinated by four malonate O atoms in an equatorial arrangement and two water molecules in axial positions. The Zn - O and Ca - O bond lengths are in the ranges 2.0445(12)-2.1346(16) and 2.3831(13)-2.6630(13), respectively. The structure comprises alternating layers along the [101] plane, the shortest Zn&mellip;Zn distance being 6.8172(8). The whole three-dimensional structure is maintained and stabilized by the presence of hydrogen bonds. ©2006 International Union of Crystallography.
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英文
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Dynamic liquid-phase microextraction with HPLC for the determination of phoxim in water samples
作者：
Liang, P* ;Xu, J;Guo, L;Song, F
期刊：
JOURNAL OF SEPARATION SCIENCE ,2006年29(3):366-370 ISSN：1615-9306
通讯作者：
Liang, P
作者机构：
[Song, F; Liang, P; Xu, J; Guo, L] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构：
[Liang, P] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
关键词：
Dynamic liquid‐phase microextraction;HPLC;Phoxim
摘要：
A new method, which involves dynamic liquid-phase microextraction followed by HPLC with variable wavelength detection, was developed to determine phoxim in water samples. Experimental parameters affecting the extraction efficiency, such as extraction solvent, solvent volume, sampling volume, dwell time, number of samplings, and salt concentration were investigated. Under the optimal extraction conditions, phoxim was found to yield a good linear calibration curve in the concentration range from 0.01 to 10 μg/mL. The LOD is 2 ng/mL, and RSD at the 100 ng/ mL levels is 8.9%. Lake water and tap water samples were successfully analyzed using the proposed method. ©2006 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim.
语种：
英文
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Establishing mathematical and physical models for the adsorption of biomacromolecules
作者：
Li, Songjun;Chen, Pingchu* ;Li, Wuke;Hao, Xiao;Yang, Guangfu
期刊：
Molecular Biotechnology ,2006年134(2):165-178 ISSN：1073-6085
通讯作者：
Chen, Pingchu
作者机构：
[Li, Songjun; Chen, Pingchu; Hao, Xiao; Li, Wuke; Yang, Guangfu] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构：
[Chen, Pingchu] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
关键词：
Adsorption;Biomacromolecule;Interaction;Ion-exchange;Theory
摘要：
In this article, a series of mathematical and physical models for the adsorption of biomacromolecules are established. As shown, the adsorption of biomacromolecules is actually considerably complicated and often involves various interactions, such as electrostatic, hydrophobic, and hydrogen-bonding, etc. Considering this, these models show that if these interactions are heavily involved in the process, the plot of ln Q (or Q) vs ln C* is normally expected to be a straight-line. Otherwise, if the linearity exists between C*/Q vs C*, the adsorption would be an ideal process without the intervention of them. Meanwhile, this article also presents corresponding relationships for the adsorption in multisited binding and multilayer forms. Other aspects including ion-exchange systems are also discussed (C*, the equilibrium concentration of biomacromolecules; Q, the adsorbance). Copyright © 2006 by Humana Press Inc. All rights of any nature whatsoever reserved.
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英文
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Poly[[aquatetraimidazoledi-μ-phthalato-dicopper(II)] monohydrate]
作者：
Fu, Xu-Cheng;Wang, Xiao-Yan;Li, Ming-Tian;Wang, Cheng-Gang* ;Deng, Xiao-Tao
期刊：
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2006年62(8):m343-m345 ISSN：2053-2296
通讯作者：
Wang, Cheng-Gang
作者机构：
[Wang, Cheng-Gang] Cent China Normal Univ, Dept Chem, Wuhan 430079, Hubei, Peoples R China.;W Anhui Univ, Dept Biol & Chem, Luan 237000, Anhui, Peoples R China.
通讯机构：
[Wang, Cheng-Gang] C;Cent China Normal Univ, Dept Chem, Wuhan 430079, Hubei, Peoples R China.
摘要：
The title complex, {[Cu<inf>2</inf>(C<inf>8</inf>H<inf>4</inf>O <inf>4</inf>)<inf>2</inf>(C<inf>3</inf>H<inf>4</inf>N<inf>2</inf>) <inf>4</inf>(H<inf>2</inf>O)˙H<inf>2</inf>O}<inf>n</inf>, is a three-dimensional polymer formed through bridging by phthalate dianions of two different Cu<sup>II</sup> cations and a network of O(N)-H&mellip;O hydrogen bonds. The Cu-O and Cu-N interaction distances are in the ranges 2.0020 (16)-2.4835 (17) and 1.968(2)-1.9855 (19) A˚, respectively. The structure is composed of alternating polymer chains parallel to the c axis, with a shortest Cu&mellip;Cu distance of 6.3000 (5) A˚. ©2006 International Union of Crystallography.
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英文
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Determination of trace nickel in water samples by cloud point extraction preconcentration coupled with graphite furnace atomic absorption spectrometry
作者：
Sun, Zhimei;Liang, Pei* ;Ding, Qiong;Cao, Jing
期刊：
Journal of Hazardous Materials ,2006年137(2):943-946 ISSN：0304-3894
通讯作者：
Liang, Pei
作者机构：
[Liang, Pei] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.;Huainan Normal Univ, Dept Biol & Chem, Huainan 232001, Peoples R China.
通讯机构：
[Liang, Pei] C;Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
关键词：
Cloud point extraction;Graphite furnace atomic absorption spectrometry;Nickel
摘要：
A new method based on the cloud point extraction (CPE) preconcentration and graphite furnace atomic absorption spectrometry (GFAAS) detection was proposed for the determination of trace nickel in water samples. When the micelle solution temperature is higher than the cloud point of surfactant p-octylpolyethyleneglycolphenyether (Triton X-100), the complex of Ni<sup>2+</sup> with 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone (PMBP) could enter surfactant-rich phase and be concentrated, then determined by GFAAS. The main factors affecting the cloud point extraction were investigated in detail. An enrichment factor of 27 was obtained for the preconcentration of Ni<sup>2+</sup> with 10 mL solution. Under the optimal conditions, the detection limit of Ni<sup>2+</sup> is 0.12 ng mL<sup>-1</sup> with R.S.D. of 4.3% (n = 10, c = 100 ng mL<sup>-1</sup>). The proposed method was applied to determination of trace nickel in water samples with satisfactory results. ©2006 Elsevier B.V. All rights reserved.
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英文
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Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations
作者：
Xiong, Ying;Lu, Hai-Ting;Li, Yongjian;Yang, Guang-Fu;Zhan, Chang-Guo*
期刊：
Biophysical Journal ,2006年91(5):1858-1867 ISSN：0006-3495
通讯作者：
Zhan, Chang-Guo
作者机构：
Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;[Zhan, Chang-Guo] Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, 725 Rose St COP 501B, Lexington, KY 40536 USA.
通讯机构：
[Zhan, Chang-Guo] U;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, 725 Rose St COP 501B, Lexington, KY 40536 USA.
摘要：
Cyclic nucleotide phosphodiesterases (PDEs) constitute a large superfamily of enzymes regulating concentrations of intracellular second messengers cAMP and cGMP through PDE-catalyzed hydrolysis. Although three-dimensional x-ray crystal structures of PDE4 and PDE5 have been reported, it is uncertain whether a critical, second bridging ligand (BL2) in the active site is H2O or HO- because hydrogen atoms cannot be determined by x-ray diffraction. The identity of BL2 is theoretically determined by performing molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations, for the first time, on the protein structures resolved by x-ray diffraction. The computational results confirm our previous suggestion, which was based on QM calculations on a simplified active site model, that BL2 in PDE4 should be HO-, rather than H2O, serving as the nucleophile to initialize the catalytic hydrolysis of cAMP. The molecular dynamics simulations and QM/MM calculations on PDE5 demonstrate for the first time that the BL2 in PDE5 should also be HO- rather than H 2O as proposed in recently published reports on the x-ray crystal structures, which serves as the nucleophile to initialize the PDE5-catalyzed hydrolysis of cGMP. These fundamental structural insights provide a rational basis for future structure-based drug design targeting PDEs. © 2006 by the Biophysical Society.
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Stereoselective synthesis and fungicidal activities of (E)-α-(methoxyimino)-benzeneacetate derivatives containing 1,3,4-oxadiazole ring
作者：
Li, Y* ;Liu, H;Zhang, HQ;Yang, XP;Liu, ZJ
期刊：
Bioorganic & Medicinal Chemistry Letters ,2006年16(8):2278-2282 ISSN：0960-894X
通讯作者：
Li, Y
作者机构：
[Li, Y] Hubei Univ, Educ Minist, Key Lab Synth & Applicat Organ Funct Mol, Wuhan 430062, Hubei, Peoples R China.;Cent China Normal Univ, Educ Minist, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Li, Y] H;Hubei Univ, Educ Minist, Key Lab Synth & Applicat Organ Funct Mol, Wuhan 430062, Hubei, Peoples R China.
关键词：
strobilurins;(E)-alpha-(methoxyimino)-benzeneacetates;substituted 1,3,4-oxadiazoles;fungicides
摘要：
Fifteen novel (E)-α-(methoxyimino)-benzeneacetate derivatives, the analogues of strobilurins, which contain two pharmacophoric substructures of (E)-methyl methoxyiminoacetate moiety and 1,3,4-oxadiazole ring were stereoselectively synthesized. It was first found that the coupling reaction could give stereoselectively the key intermediate (E) and (Z)-methyl 2-(hydroxyimino)-2-o-tolylacetate 2 with a ratio of 14:1. The preliminary bioassays indicated that all the compounds 1 showed potent fungicidal activity against Rhizoctonia solani, Botrytis cinereapers, Gibberella zeae, Physalospora piricola and Bipolaris mayclis, and all of the tested compounds 1a-1o had more potent fungicidal activities against R. solani than Kresoxim-methyl. © 2006 Elsevier Ltd. All rights reserved.
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Insecticidal lead identification by screening benzopyrano[4,3-c] pyrazol-3(2H)-ones library constructed from multiple-parallel synthesis under microwave irradiation
作者：
Zhou, Zhong-Zheng;Yang, Guang-Fu*
期刊：
Bioorganic & Medicinal Chemistry ,2006年14(24):8666-8674 ISSN：0968-0896
通讯作者：
Yang, Guang-Fu
作者机构：
[Yang, Guang-Fu; Zhou, Zhong-Zheng; Yang, GF] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构：
[Yang, Guang-Fu] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
关键词：
Benzopyrano[4,3-c]pyrazol-3(2H)-ones;Combinatorial chemistry;Insecticidal activity;Lead structure;Microwave-assisted parallel synthesis
摘要：
A rapid library-generation via liquid-phase multiple-parallel synthesis of 2-(substituted)benzyl-1-benzopyrano[4,3-c]pyrazol-3(2H)-ones, bearing two points of diversity, under microwave irradiation was successfully performed using chromenone-3-carboxylic acids as starting materials. Compared to an identical library generated by conventional parallel synthesis, microwave-assisted parallel synthesis dramatically decreased reaction times from an average of 16 h to 13 min, and the yields of products and intermediates were improved in most cases. A bioassay indicated that the compounds of the library exhibited excellent insecticidal activity against T. cinnabarinus at the dosage of 250 mg L-1, and some compounds still exhibited insecticidal activity when the dosage was reduced to 50 mg L-1. This shows that 2-(substituted) benzyl-1-benzopyrano[4,3-c]pyrazol-3(2H)-ones might be used as lead structures for further optimization. To our knowledge, this is the first report about the application of solution-phase multiple-parallel synthesis under microwave irradiation to construct libraries of benzopyrano-[4,3-c]pyrazol-3(2H)-ones with insecticidal activity. The coupling of microwave technology with liquid-phase parallel synthesis constitutes a novel and particularly attractive avenue for the rapid generation of structurally diverse libraries for lead discovery. © 2006 Elsevier Ltd. All rights reserved.
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Understanding the structure–activity and structure–selectivity correlation of cyclic guanine derivatives as phosphodiesterase-5 inhibitors by molecular docking, CoMFA and CoMSIA analyses
作者：
Yang, GF
* （ ;Lu, HT;Xiong, Y;Zhan, CG
期刊：
Bioorganic & Medicinal Chemistry ,2006年14(5):1462-1473 ISSN：0968-0896
作者机构：
[Yang, GF] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.
通讯机构：
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
关键词：
Binding mode;Enzyme;Inhibitor;Phosphodiesterase;Selective inhibition;Structure-activity correlation
摘要：
Molecular docking and 3D-QSAR analyses were performed to understand how PDE5 and PDE6 interact with a series of (49) cyclic guanine derivatives. Using the conformations of the compounds revealed by molecular docking, CoMFA and CoMSIA analyses resulted in the first quantitative structure-activity relationship (QSAR) and first quantitative structure-selectivity relationship (QSSR) models (with high cross-validated correlation coefficient q(2) and conventional correlation coefficient r(2) values) for predicting the inhibitory activity against PDE5 and the selectivity against PDE6. The high q(2) and r(2) values, along with further testing, indicate that the obtained 3D-QSAR and 3D-QSSR models will be valuable in predicting both the inhibitory activity and selectivity of cyclic guanine derivatives for these protein targets. A set of 3D contour plots drawn based on the 3D-QSAR and 3D-QSSR models reveal some useful clues to improve both the activity and selectivity by modifying structures of the compounds. It has been demonstrated that both the steric and electrostatic factors should appropriately be taken into account in future rational design and development of more active and more selective PDE5 inhibitors for the therapeutic treatment of erectile dysfunction (ED). (c) 2005 Elsevier Ltd. All rights reserved.
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