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Molecular Modeling Studies of Vascular Endothelial Growth Factor Receptor Tyrosine Kinase Inhibitors Combining Molecular Docking and 3D-QSAR Methods

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Chinese Journal of Structural Chemistry 2013年第5期32卷 679-694页

作者：路亚阔王娟胡勇林勇林治华 college of Pharmacy and bioengineering Chongqing University of Technology college of Chemical bioengineering Chongqing University of Technology

The vascular endothelial growth factor （VEGF） and its receptor tyrosine kinases VEGFR-2 or kinase insertdomain receptor （KDR） have emerged as attractive targets for the design of novel anticancer agents. In the present work, molecular docking method combined with three dimensional quantitative structure-activity relationships （comparative molecular field analysis （CoMFA） and comparative molecular similarity indice analysis （CoMSIA）） to analyze the possible interactions between KDR and those derivatives which acted as selective inhibitors. The CoMFA and CoMSIA models gave a cross-validated coefficient Q2 of 0.713 and 0.549, non-cross-validated R2 values of 0.974 and 0.878, and predicted R2 values of 0.966 and 0.823, respectively. The 3D contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. The information obtained from 3D-QSAR and docking studies were very helpful to design novel selective inhibitors of KDR with desired activity and good chemical property.

关键词： vascular endothelial growth factor receptor 2 (VEGFR-2) KDR inhibitor CoMFA CoMSIA molecular docking

Fermentation optimization to improve production of antagonistic metabolites by Bacillus subtilis strain BS501a

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Journal of Central South University 2011年第4期18卷 1047-1053页

作者：李瑞芳徐怡 college of bioengineering Henan University of Technology

To improve antagonistic metabolites production of Bacillus subtilis strain BS501a, physical parameters of fermentation and metal inorganic salts in medium, namely initial pH value, culture temperature, fermentation time, concentrations of CaC12, FeSO4, ZnSO4, MnSO4 and MgSO4, were optimized using one-factor-at-a-time and orthogonal tests. The results show that the optimal physical parameters of fermentation are an initial pH of 7.0, a culture temperature of 30 ~C, and a fermentation time of 48 h. The optimal concentrations of metal inorganic salts in basal medium are 10.2 mmol/L CaCl2, 0.4 mmol/L FeSO4, 3.5 mmol/L ZnSO4, 0.6 mmol/L MnSO4 and 2.0 mmol/L MgSO4. Among the metal inorganic salts, MgSO4 and MnSO4 play important roles in the improvement of the antagonistic metabolites production of B. subtilis strain BS501a; especially, MgSO4 contributes a highly significant effect. The average diameter of inhibition zone of the BS501a filtered fermentation supernatant （FFS） cultured in the optimal fermentation conditions against Magnaporthe grisea DWBJ329 reaches 71.4 mm, and there is 2.4-fold increase in antifungal activity as compared with 21.2 mm under the pre-optimized conditions.

关键词： Bacillus subtilis antagonistic metabolites production optimization orthogonal array

Highly Efficient Labeling of Human Lung Cancer Cells Using Cationic Poly-L-lysine-Assisted Magnetic Iron Oxide Nanoparticles

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Nano-Micro Letters 2015年第4期7卷 374-384页

作者： Xueqin Wang Huiru Zhang Hongjuan Jing Liuqing Cui college of bioengineering Henan University of Technology

Cell labeling with magnetic iron oxide nanoparticles(IONPs)is increasingly a routine approach in the cellbased cancer ***,cell labeling with magnetic IONPs and their leading effects on the biological properties of human lung carcinoma cells remain scarcely ***,in the present study the magnetic c-Fe2O3nanoparticles(MNPs)were firstly synthesized and surface-modified with cationic poly-L-lysine(PLL)to construct the PLL-MNPs,which were then used to magnetically label human A549 lung cancer *** viability and proliferation were evaluated with propidium iodide/fluorescein diacetate double staining and standard 3-(4,5-dimethylthiazol-2-diphenyl-tetrazolium)bromide assay,and the cytoskeleton was immunocytochemically *** cell cycle of the PLL-MNPlabeled A549 lung cancer cells was analyzed using flow *** cells were fluorescently analyzed with nuclear-specific staining after the PLL-MNP *** results showed that the constructed PLL-MNPs efficiently magnetically labeled A549 lung cancer cells and that,at low concentrations,labeling did not affect cellular viability,proliferation capability,cell cycle,and ***,the cytoskeleton in the treated cells was detected intact in comparison with the untreated ***,the results also showed that at high concentration(400 lg m L-1),the PLL-MNPs would slightly impair cell viability,proliferation,cell cycle,and apoptosis and disrupt the cytoskeleton in the treated A549 lung cancer ***,the present results indicated that the PLL-MNPs at adequate concentrations can be efficiently used for labeling A549 lung cancer cells and could be considered as a feasible approach for magnetic targeted anti-cancer drug/gene delivery,targeted diagnosis,and therapy in lung cancer treatment.

关键词： Magnetic labeling Iron oxide nanoparticles Poly-L-lysine Human A549 lung cancer cells Cancer treatment

Enrichment, isolation and identification of sulfur-oxidizing bacteria from sulfide removing bioreactor

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Journal of Environmental Sciences 2013年第7期25卷 1393-1399页

作者： Jianfei Luo Guoliang Tian Weitie Lin college of Bioscience and bioengineering South China University of Technology

Sulfur-oxidizing bacteria （SOB） are the main microorganisms that participate in the natural sulfur cycle. To obtain SOBwith high sulfur-oxidizing ability under aerobic or anaerobic conditions, aerobic and anaerobic enrichmentswere carried out. Denaturing gradient gel electrophoresis （DGGE） profiles showed that the microbial community changed according to the thiosulfate utilizationduring enrichments, and Rhodopseudomonas and Halothiobacilluswere the predominant bacteria in anaerobic enrichment and aerobic enrichment, respectively,which mainly contributed to the thiosulfate oxidization in the enrichments. Based on the enriched cultures, six isolateswere isolated from the aerobic enrichment and four isolateswere obtained from the anaerobic enrichment. Phylogenetic analysis suggested the 16S rRNA gene of isolates belonged to the genus Acinetobacter, Rhodopseudomonas, Pseudomonas, Halothiobacillus,0chrobactrum, Paracoccus, Thiobacillus, and Alcaligenes, respectively. The tests suggested isolates related to Halothiobacillus and Rhodopseudomonas had the highest thiosulfate oxidizing ability under aerobic or anaerobic conditions, respectively; Paracoccus and Alcaligenes could aerobically and anaerobically oxidize thiosulfate. Based on the DGGE and thiosulfate oxidizing ability analysis, Rhodopseudomonas and Halothiobacilluswere found to be the main SOB in the sulfide-removing reactor, andwere responsible for the sulfur-oxidizing in the treatment system.

关键词： sulfur-oxidizing bacteria (SOB) thiosulfate-oxidizing microbial community enrichment isolation

Advances in microwave assisted synthesis of ordered mesoporous materials

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中国有色金属学会会刊：英文版 2009年第S3期19卷 656-664页

作者：曹渊魏红娟夏之宁 college of Chemistry and Chemical Engineering Chongqing University college of bioengineering Chongqing University

Mesoporous materials with uniform pores and high specific areas are used in many fields including catalysts, separation and adsorbents, etc. In order to find faster and more economical synthesis routes, the use of microwave heating was deeply studied. Compared to the hydrothermal method, microwave energy can heat the samples to crystallization temperature rapidly and uniformly result in homogeneous nucleation and shorten crystallization time. The basic principles of microwave assisted synthesis and advantages of microwave heating, and the obtained progress concerning ordered mesoporous materials through microwave synthesis were summarized.

关键词： microwave assisted synthesis ordered mesoporous materials (OMMs) ordered mesoporous silicas (OMSs) periodic mesoporous organosilicas (PMOs)

Sex differences in aging and injured brain

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Neural Regeneration Research 2025年第10期20卷 2901-2902页

作者： Jordan N.Williamson Yuan Yang University of Illinois Urbana-Champaign Grainger College of EngineeringDepartment of BioengineeringUrbanaILUSA Carle Foundation Hospital Stephenson Family Clinical Research InstituteClinical Imaging Research CenterUrbanaILUSA University of Illinois Urbana-Champaign Beckman Institute for Advanced Science and TechnologyUrbanaILUSA Northwestern University Department of Physical Therapy and Human Movement SciencesChicagoILUSA

Background:The prevalence,age of onset,and symptomatology of traumatic brain injury,stroke,and neurodegenerative diseases(such as Alzheimer’s disease(AD),Parkinson’s disease,amyotrophic lateral sclerosis,and Huntington’s disease)differ substantially between males and *** higher prevalence of these brain disorders has been attributed to females having a greater longevity compared with *** one of the greatest risk factors of acquired brain injury(such as stroke,traumatic brain injury caused by fall)and neurodegenerative disease is age.

关键词： Huntington prevalence traumatic

A New Tetranuclear Cobalt Cluster with(1H-Benzimidazol-2-yl)-methanol Synthesis and Crystal Structure

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Chinese Journal of Structural Chemistry 2014年第8期33卷 1135-1140页

作者：黄秋萍李桂张淑华张海洋 college of Chemistry and bioengineering Guilin University of Technology

A new tetranuclear cluster [Co4（bm）6C12]＇（H20）2-（CH3OH）（1, Hbm is （1H-benzi- midazol-2-yl）-methanol） has been synthesized by solvothermal method and structurally determined by IR, elemental analysis, and single-crystal X-ray diffraction. Complex 1 belongs to monoclinie space group P21/n with a = 21.1713（5）, b = 12.7948（3）, c = 24.0195（9） А, β = 95.309（3）°, V = 6478.6（3） A3, Z = 4, F（000） = 2568, Dc = 1.289 ***-3, Mr = 1257.63,μ= 9.096 mm-I, S = 1.000, the final R = 0.0861 and wR = 0.2552 for 4956 observed reflections with 1 〉 20（/）. Two connected face-sharing cubes are observed in the framework of 1, each with one vertex missing. Complex 1 forms a 2-D network through N-H...O hydrogen bonds. The apparent holes can be observed.

关键词： (1H-Benzimidazol-2-yl)-methanol tetranuclear cluster crystal structure

Synthesis and Crystal Structure of 7-Acetamido-5-chloro-8-(p-methyl-oxybenzenesulfonyloxy)-2-styrylquinoline

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Chinese Journal of Structural Chemistry 2007年第6期26卷 669-673页

作者：李雪梅曾程初焦自国阎红钟儒刚 college of Life Science & bioengineering Beijing University of Technology

The title compound 7-acetamido-5-chloro-8-（p-methyloxybenzenesulfonyloxy）-2- styrylquinoline 4 （C26H21ClN2O5S, Mr = 508.96） has been synthesized and characterized by 1HNMR, IR, ESI-MS and single-crystal X-ray diffraction techniques. The crystal belongs to orthorhombic, space group Pca21, with a = 7.920（3）, b = 10.672（5）, c = 28.008（12） A, V = 2367.3（17） A^3, Z = 4, Dc = 1.425 g/cm^3, μ = 0.290 mm^-1, F（000） = 1056, R = 0.0323 and wR = 0.0692 for 3895 unique reflections with 3127 observed ones （Ⅰ〉 2σ（Ⅰ））. X-ray analysis reveals that the styrylquinoline subunit adopts a coplanar conformation, where the benzene ring and quinoline are in trans configuration.

关键词： styrylquinoline derivatives synthesis crystal structure

Synthesis,Structure and Photophysical Property of the Schiff Base on N,N-Ethylene-bis(3,5-dichlorosalicylideneimine) and Its Salen-Co(Ⅱ) Complex

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Chinese Journal of Structural Chemistry 2015年第5期34卷 741-748页

作者： GAO Rui ZHAO Yong JIANG Dao-Yong DING Guo-Hua college of Chemical and bioengineering Guilin University of Technology

The ligand ethylenediamine-3,5-dichloro salicylaldehyde（HS） and its crystal Co（Ⅱ） complex（MS） were *** compounds have been characterized on the basis of elemental analysis,IR and 1H NMR spectral studies.X-ray single-crystal diffraction of crystal MS1 showed a classical Salen-N2O2 tetrahedral coordination model,space group P1 with a = 25.73（2）,b = 9.899（9）,c = 6.753（6） A,β = 103.467（10）o,V = 1673（3） A^3,Z = 4,C16H10Cl4 Co N2O2,Mr = 462.99,Dc = 1.838 g/cm^3,F（000） = 924,μ（Mo Kα） = 1.678 mm^-1（λ = 0.71073 A）,R = 0.0275 and w R = 0.0567 for 1247 observed reflections with I 〉 2σ（I）.Furthermore,luminescent properties were evaluated by UV-Visible absorption and FL ***,the thermal stability of compound HS was ***-DTG showed that the decomposition temperature（Td） of the molecules is up to 256 ℃ and the compound has fine performance in thermal *** results also indicated that the target compound HS exhibited certain chemiluminescence properties under the conditions of different time of 365 nm UV light and different *** general,this kind of multi-functional compounds has potential applications in the fields of information storage and nonlinear optical materials.

关键词： photochromic thermochromic crystal structure