bluuebunny/crossref_metadata_2025 huggingface dataset:
Isolation and Characterization of Silyl Enol Ether Intermediates in the Synthesis of 5,6,9,10–Tetrahydro-7,8-benzocyclooctenedione
Authors: Fakhri Saeed  Abolghassemi , Zenouz Adeleh  Moshtaghi
Published: October 2008

The 5,6,9,10-tetrahydro-7,8-benzocyclooctenedione 4 has been synthesized through fragmentation of a bicyclo[4.2.0]octane system using an acyloin reaction on the trans-2,3-dicarboethoxy-1,2,3,4-tetrahydronaphthalene 1 in the presence of trimethylchlorosilane (TMCS). The two intermediates of this reaction, bis(trimethylsiloxy) derivatives 2 and 3, have been isolated and characterized.
Easy Preparation of (Diacetoxyiodo)arenes from Iodoarenes with Sodium Percarbonate as the Oxidant
Authors: Zielinska Agnieszka , Skulski Lech
Published: October 2008

Easy and effective preparations of nearly pure (diacetoxyiodo)arenes, ArI(OAc)2, from iodoarenes, ArI, are reported. In most cases the crude colorless products thus obtained need not be further purified, i.e., by recrystallization. As an example, the PhI(OAc)2 thus prepared was 99% pure (by iodometry).
Easy Preparation of [Bis(trifluoroacetoxy)iodo]arenes from Iodoarenes, with Sodium Percarbonate as the Oxidant
Authors: Kazmierczak Pawel , Skulski Lech
Published: October 2008

Easy and effective preparations of the nearly pure [bis(trifluoroacetoxy)-iodo]arenes, ArI(OCOCF)3, from some iodoarenes, ArI, are reported, using an anhydrous sodium percarbonate/(CF3CO)2O/CH2Cl2 system. The colorless, freshly prepared ArI(OCOCF3)2 thus obtained were 98-99% pure (by iodometry).
Nα-Urocanylhistamine: A Natural Histamine Derivative
Authors: Baures Paul W. , Kaliyan Karupaiyan , Desper John
Published: October 2008

Nα-Urocanylhistamine and two related compounds were synthesized by using PyBOP coupling protocols. These compounds represent naturally occurring histamine derivatives.
Phytoalexin Accumulation in Colombian Bean Varieties and Aminosugars as Elicitors
Authors: Durango Diego , Quiñones Winston , Torres Fernando , Rosero Yoni , Gil Jesús , Echeverri Fernando
Published: October 2008

The accumulation of isoflavonoid phytoalexins was studied in several Colombian bean cultivars resistant and susceptible to Colletotrichum lindemuthianum fungus, the causal agent of anthrachnose disease. A time-course accumulation analysis on seedlings treated with CuCl2 showed that phaseollin production was higher in resistant cultivars than in susceptible ones. Also, a defensive role of phytoalexins was demostrated when extracts containing this pterocarpan exhibited antifungal activity against C. lindemuthianum. In addition, the elicitor activity of some aminosugars was also established.
Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones
Authors: Fadhil Ghazwan F. , Radhy Hanan  A. , Perjéssy Alexander , Šamalíková Mária , Kolehmainen Erkki , Fabian Walter  M.F. , Laihia Katri , Šusteková Zora
Published: October 2008

Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3═O)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones. For the C7 atom a reverse substituent effect attributed to extended π-polarization was observed. On the other hand, the DSP approaches for the C3 atom showed normal substituent effects with some contribution of reverse effect supported strongly by 13C-SCS correlations. In the ν(C3═O) and p(C3═O) DSP correlations the field effect contribution predominates over the resonance effect, which justifies the using of earlier suggested vibrational coupling (V-C) model for 5- and 6-substituted indole-2,3-diones.
First Example of Direct Transformation of Alkylbenzenes to 1,3-Benzodioxoles by Oxidation with o-Chloranil
Authors: Rahman Sheikh  Maksudur , Kobayashi Tomoshige
Published: October 2008

The reaction of alkyl-substituted benzenes with o-chloranil at an elevated temperature was found to give 4,5,6,7-tetrachloro-1,3-benzodioxoles via benzylic oxidation and subsequent acetal formation, albeit in poor yields.
Structural Representation of Organometallics and Coordination Compounds and a Recommended Representation by Use of Dashed Lines
Authors: Lin Shu-Kun
Published: October 2008

By using broken lines to represent coordination interactions in organometallic and other coordinated compounds, we can draw structures satisfying the valencies of the atoms present. These broken lines should be used to replace many false single covalent bonds now used to depict organometallic and coordinated compounds. Chemical drawing software should not recognize such broken lines as single covalent bonds and they should be ignored. An example of confusing and erroneous structural representation of organometallics and coordination compounds is discussed.
The International Symposium on Frontiers in Molecular Science 2002 (ISFMS 2002), Qingdao, China, July 15-18, 2002
Authors: Lin Shu-Kun , Li Xianguo
Published: October 2008

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A New Editorial Office in Qingdao, a New E-Publishing System for MDPI Journals and Beilstein Starts Coverage of Molecules
Authors: Lin Shu-Kun , McPhee Derek  J. , Muguet Francis  F.
Published: October 2008

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New Development: A Printed Edition
Authors: Muguet Francis F. , Lin Shu-Kun , McPhee Derek  J.
Published: October 2008

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Electrochemical Anion Recognition By Novel Ferrocenyl Imidazole Systems
Authors: Thomas Jean-Luc , Howarth Joshua , Kennedy Anthony  M.
Published: October 2008

A novel class of anion receptors with with C-H···X- hydrogen bonding is introduced and demonstrated for Cl-, Br-, NO3- and HSO4- recognition. Cyclic voltammetry revealed that novel ferrocenylimidazolium salts, syntheses of which are briefly described, selectively complex and electrochemically recognise guest anions. Futhermore, proton NMR spectroscopy indicated the formation of 1:2 stoichiometric complexes with Cl-, Br and I- and 1:1 stoichiometric complexes with NO3- and HSO4-.
Microwave-Accelerated Iodination of Some Aromatic Amines, Using Urea-Hydrogen Peroxide Addition Compound (UHP) as the Oxidant
Authors: Sosnowski Maciej , Skulski Lech
Published: October 2008

A fast and simple method for the oxidative iodination of some aromatic amines, under microwave irradiation, is reported, using diiodine and the the strongly Hbonded urea-hydrogen peroxide addition compound (H2NCONH2···H2O2, UHP) as the oxidant. The reactions were carried out in boiling CHCl3 under a reflux condenser to afford, within 10 minutes, the purified monoiodinated products in 40-80% yields.
Synthesis of Some New bis-(p-Fluorophenyl)amides of the Thieno[3,2-b]thiophene, Thieno[3,2-b]furan and 1,2-bis{5-[2-(2-Thienyl)ethenyl]2-thienyl}ethene Series
Authors: Pavlicic Davorka , Koružnjak Jasna Dogan , Banic-Tomišic Zrinka , Karminski-Zamola Grace
Published: October 2008

Three new heterocyclic substituted dianilides, namely 3-chloro-5-[1-(pfluorophenylcarbamoyl)-2-(2-thienyl)ethenyl]thieno-[3,2-b]thiophene-2-carboxy-p-fluoroanilide (8), 1,2-bis{5-[2-(p-fluorophenylcarbamoyl)-2-(2-thienyl)ethenyl]-2-thienyl}ethene (13) and 6-chloro-2-{2-[3-chloro-2-(p-fluorophenyl-carbamoyl)-5-thieno[3,2-b]thienyl]-2-ethoxycarbonylethenyl}thieno[3,2-b]furan-5-carboxy-p-fluoroanilide (20) were prepared by multistep synthesis. The prepared dianilides are of particular interest for their potential to serve as the planar heteroaromatic core of DNA intercalators or groove binders.
Synthesis and Characterization of New 3,5-Dinaphthyl Substituted 2-Pyrazolines and Study of Their Antimicrobial Activity
Authors: Azarifar Davood , Shaebanzadeh Maseud
Published: October 2008

A number of chalcones were prepared by condensing either 1-acetylnaphthalene or substituted 1-acetylnaphthalenes with 1-naphthaldehyde or 4-dimethylamino-1-naphthaldehyde in ethanolic NaOH solutions. These chalcones were immediately reacted with hydrazine hydrochloride, phenyl hydrazine and semicarbazide hydrochloride in the presence of dry acetic acid to obtain the corresponding 2-pyrazolines. The synthesised heterocycles were characterized on the basis of their chemical properties and spectroscopic data. These compounds were tested for antimicrobial activity against a variety of test organisms: Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, Proteus mirabillis, Shigella dysentry and Salmonella typhii. The compounds containing chloro, hydroxo and dimethylamino - N(CH3)2 group as substituents on the naphthalene rings have been found to be very effective antimicrobial agents. In addition, the presence of a carboxamido -CONH2 substituent group at the N-1 position of the 2-pyrazoline rings is shown to contribute substantially to the antimicrobial activity.
Determination of Aldehyde Dehydrogenase (ALDH) Isozymes in Human Cancer Samples - Comparison of Kinetic and Immunochemical Assays
Authors: Wroczynski Piotr , Wierzchowski Jacek , Golab Jakub , Blazejczyk Magdalena , Borecka Dorota
Published: October 2008

A fluorimetric assay of aldehyde dehydrogenase isozymes, based on naphthaldehyde oxidation, is compared with Western Blotting analysis on several clinical samples obtained from surgery. The comparison reveals qualitatively good correlation of ALDH1A1 isozyme detection with two methods and somewhat worse on ALDH3A1 assay.
Short and Efficient Synthesis of Optically Active N-Tosyl Aziridines from 2-Amino Alcohols
Authors: Bieber Lothar  W. , De Araújo Maria  C. F.
Published: October 2008

Two alternative and complementary one-pot procedures for the direct transformation of 2-amino alcohols to N-tosyl aziridines are presented. The unsubstituted parent compound and its less hindered homologues can be obtained in high yields by tosylation and in situ cyclisation effected by potassium hydroxide in water/dichloromethane. Higher substituted amino alcohols give better yields using potassium carbonate in acetonitrile. Both procedures use simple inorganic bases and produce only inorganic salts as byproducts.
Synthesis of 2-(5-Nitropyrid-2-yl)-3-(4-substitutedphenyl)aminoisoxazol-5(2H)-ones and Their Rearrangements to Imidazo[1,2-a]- pyridines and Indoles with Triethylamine
Authors: Khalafy J. , Setamdideh D. , Dilmaghani K.  Akbari
Published: October 2008

3-(4-Substitutedphenyl)aminoisoxazol-5(2H)-ones, substituted on nitrogen with a nitropyridine group, react with triethylamine to give imidazo[1,2-a]pyridines and indoles. With 4-bromophenyl and 4-methylphenyl group substituents only imidazopyridines are formed, but the 4-methoxyphenyl derivative gave a 3:1 mixture of the corresponding imidazo[1,2-a]pyridine and 2-pyridylaminoindole, respectively.
Synthesis of 3-Alkenyl-1-azaanthraquinones via Diels-Alder and Electron Transfer Reactions
Authors: Rathelot Pascal , Rémusat Vincent , Vanelle Patrice
Published: October 2008

A convenient route to 3-alkenyl-1-azaanthraquinones via a hetero Diels-Alder reaction between an azadiene and naphthoquinone, a free radical chlorination and an electron transfer reaction is reported.
Special Issue: Selected Papers from the International Symposium on Frontiers in Molecular Science (ISFMS 2002)
Authors: Lin Shu-Kun , McPhee Derek
Published: October 2008

We are pleased to launch Volume 8 of Molecules with a special issue containing a selection of lectures and papers presented at the ISFMS 2002 conference, co-sponsored by MDPI and hosted by the Ocean University of China last July 2002 at Qingdao, P.R China [1].[...]
The Societal Obligations of Universities
Authors: Ernst Richard  R.
Published: October 2008

The questions I will discuss in my lecture are not specific to China, but rather apply to any country on the globe. They concern the relation between the academic community and society. Naturally, much of the hope for a better future is directed towards the sciences which provide the foundation for prosperous industries and for a higher standard of living. Without advanced and competitive science, nothing functions in any country, and adequate science support will be essential also for a healthy development of China. [...]
Alcohol Synthesis over Pre-Reduced Activated Carbon-Supported Molybdenum-Based Catalysts
Authors: Li Xianguo , Feng Lijuan , Zhang Lijun , Dadyburjor Dady  B. , Kugler Edwin  L.
Published: October 2008

Activated carbon (AC)-supported molybdenum catalysts, either with or without a potassium promoter, were prepared by the incipient wetness impregnation method. The materials were characterized using differential thermal analysis (DTA) and temperature programmed reduction (TPR), and were used for mixed alcohol synthesis from syngas (CO+H2). DTA results showed that a new phase, related to the interaction between Mo species and the AC support, is formed during the calcination of the Mo/AC catalyst, and the introduction of a K promoter has noticeable effect on the interaction. TPR results indicated that the Mo is more difficult to reduce after being placed onto the AC support, and the addition of a K promoter greatly promotes the formation of Mo species reducible at relatively low temperatures, while it retards the generation of Mo species that are reducible only at higher temperatures. These differences in the reduction behavior of the catalysts are atributed to the interaction between the active components (Mo and K) and the support. Potassium-doping significantly promotes the formation of alcohols at the expense of CO conversion, especially to hydrocarbons. It is postulated that Mo species with intermediate valence values (averaged around +3.5) are more likely to be the active phase(s) for alcohol synthesis from CO hydrogenation, while those with lower Mo valences are probably responsible for the production of hydrocarbons.
An EXAFS Study on the Local Structure Around Iron in Atmospheric Aerosols Collected in the Qingdao Area
Authors: Qi Jianhua , Zhang Manping , Feng Lijuan , Li Xianguo , Xie Zhi , Sun Zhihu , Hu Tiandou
Published: October 2008

The existing forms of Fe are of great interest since they have a profound effect on the biological availability of Fe. In this work, aerosol samples collected in different seasons and at different locations in the Qingdao region were examined by means of extended X-ray absorption fine structure (EXAFS) K-edge analysis of Fe, X-ray diffraction (XRD) and Fe content analysis. The results showed that an iron ion in aerosol particles is surrounded on average by 5.8 (coordinated) O ions. For the six samples examined, the coordination number of the first Fe-O coordination subshell is always 3 with a coordination distance (with O) in the range of 1.952~1.966±0.002 Å, while the coordination number of the second subshell varies from 2.2 to 3.0 with a coordination distance of 2.108±0.002 Å. The coordination is approximately consistent with that of a-Fe2O3, suggesting that iron in aerosol samples is mainly present in the form of a-Fe2O3. The fact that the coordination number in the second subshell is smaller than that of a-Fe2O3 might be an indication that there is a small amount of FeO mixed with a-Fe2O3 in aerosol particles. Existence of FeO is confirmed by a later XRD experiment.
Sonochemical Degradation Kinetics of Methyl Violet in Aqueous Solutions
Authors: Wang Xi  Kui , Chen Guan  Hong , Guo Wei  Lin
Published: October 2008

The sonochemical degradation in aqueous solution of methyl violet, chosen as a model of a basic dye, was studied. The ultrasonic degradation kinetics in water were found to be first-order and the degradation rate coefficient is 1.35×10-2 min-1 (R= 0.9934, n=8) at 20±1°C. The influence of the initial concentrations, reaction temperature and the pH of medium on the ultrasonic decomposition of methyl violet were also investigated.
Novel Easy Preparations of Some Aromatic Iodine(I, III, and V) Reagents, Widely Applied in Modern Organic Synthesis
Authors: Skulski Lech
Published: October 2008

We report our novel (or considerably improved) methods for the synthesis of aromatic iodides, (dichloroiodo)arenes, (diacetoxyiodo)arenes, [bis(trifluoroacetoxy)-iodo]arenes, iodylarenes and diaryliodonium salts, as well as some facile, oxidative anion metatheses in crude diaryliodonium or tetraalkylammonium halides and, for comparison, potassium halides. All our formerly published papers were discussed and explained in our review “Organic Iodine(I, III, and V) Chemistry: 10 Years of Development at the Medical University of Warsaw, Poland” (1990-2000) [1]. Our newest results are discussed below.
The Chemistry of Isocyanides, their MultiComponent Reactions and their Libraries
Authors: Ugi I. , Werner B. , Dömling A.
Published: October 2008

The first century of isocyanide chemistry, which was then still a rather empty part of Organic Chemistry, began in 1859. In 1958 isocyanides became generally available by dehydration the formylamines. One year later the four component reaction of isocyanides (U-4CR) was introduced. This one-pot reaction is accomplished just by mixing amines, carbonyl compounds, suitable acids and isocyanides. Most chemical reactions have their own ”scope and limitation”, whereas the U-4CR can convert almost all combinations of educts into their products. Until 1995 this chemistry was moderately used, but since then a new era of the U-4CR and its unions with further reactions have become increasingly popular, particularly as libraries. In industry this chemistry became one of its most often used methods of finding new desirable products. In contrast to most other areas of chemistry, isocyanide chemistry is not yet exhausted and still much progress can be expected there.
Preparation and Characterization of Double Metal Cyanide Complex Catalysts
Authors: Liu Hanxia , Wang Xikui , Gu Yao , Guo Weilin
Published: October 2008

A series of double metal cyanide (DMC) complex catalysts were prepared in two different methods by using ß-cyclodextrin, PEG-1000 and Tween-60 as an additional complex ligands respectively. It was showed that a mixture of crystalline and amorphous DMC was synthesized by using traditional method in which the additional complex ligand was added after the precipitation of DMC. Amorphous and dispersed DMC with higher activity could be obtained when the additional complex ligand was added in the reactant solution before reaction. The effect of additional complex ligand and preparation method on the crystalline state and catalytic property of DMC were also investigated.
A Method for Synthesizing Partially Substituted Cucurbit[n]uril
Authors: Day Anthony  I. , Arnold Alan  P. , Blanch Rodney  J.
Published: October 2008

A novel approach to cucurbituril synthesis is described where partial substitution is introduced into cucurbit[n]uril. The identification of homologues (and their substitution) in reaction mixtures is achieved by a combination of ESMS and the use of the molecular probes (guests) 1,4-dioxane and 1,9-octanediamine. A unique symmetrical hexamethylcucurbit[3,3]uril, the major product, was isolated and characterized.
Editorial Note: Paper by Wroczynski et al.
Authors: McPhee Derek
Published: October 2008

The paper Determination of Aldehyde Dehydrogenase (ALDH) Isozymes in Human Cancer Samples – Comparison of Kinetic and Immunochemical Assays, by Piotr Wroczynski*, Jacek Wierzchowski, Jakub Golab, Magdalena Blazejczyk and Dorota Borecka, originally scheduled for publication in this special issue, was already published in an earlier one: Molecules 2002, 7, 896-901.
Atomic Force Microscope Imaging of the Aggregation of Mouse Immunoglobulin G Molecules
Authors: Cai Jiye , Chen Yao , Xu Qingcai , Chen Yong , Zhao Tao , Wang Xiaoyan , Xia Ke
Published: October 2008

Mouse immunoglobulin G (Ig G1 and the mixture of Ig G1 and Ig G2) deposited on mica were imaged with an atomic force microscope at room temperature and ambient pressure. At a concentration around 1.0mg/L, the molecules were well dispersed. 2~3 days after sample preparation, both Ig G1 and the mixture could self- assemble into different shapes and further form some types of local-ordered toroidal aggregations (monotoroidal, intercrossed toroidal, concentric toroidal, etc.). The number of monomers was not identical in the different toroidal aggregations but in a same circle, the shapes of polymer self-assembled by several monomolecules were found to be almost the same. There was difference between the aggregation behavior of Ig G1 and the mixture. The mechanism of Ig G molecule aggregation was ascribed to the “Y” shape and loops structure of Ig G molecule.
Sub-Doppler Spectroscopy by Use of Microwave Sidebands of CO2 Laser Lines Applied to the C-O Stretching Fundamental Band of Methanol
Authors: Sun Zhen-Dong , Mizuochi Toru , Kaneko Masanori , Moriwaki Yoshiki , Matsushima Fusakazu , Takagi Kojiro
Published: October 2008

Microwave sidebands of CO2 laser lines were used as an infrared source in infrared microwave double resonance spectroscopy and infrared saturation spectroscopy to study the C -O stretching fundamental band of methanol. In the former application, rotational lines in the vCO = 1 state have been observed with good signal to noise ratios and physical processes involved in this method have been discussed. In the latter method, (vt, A/E, K) = (2, A, 4) sequence transitions in the C-O stretching fundamental band have been identified and term values for the (2, A, 4) levels in the vCO = 1 state have been determined.
Microwave Spectrum of the Ethylmethyl Ether Molecule
Authors: Tsunekawa Shozo , Kinai Yuji , Kondo Yuki , Odashima Hitoshi , Takagi Kojiro
Published: October 2008

We have observed rotational transitions of ethylmethyl ether (CH3CH2OCH3) in the 24-110 GHz frequency range. We newly assigned the transitions of four Q-branch series for J=1-38 with Ka=0-5 and six R-branch series of b-type transitions for J=7-37 with Ka=0-3. All these assigned transitions were observed to be split into two or four components due to the internal rotations of the methyl groups. We analyzed the averaged frequencies of the split components on the basis of the Watson A-reduced Hamiltonian, neglecting the effect of the internal rotations. A total of 122 transitions were fitted to eight molecular parameters to a 1s standard deviation of 24 kHz. The parameters A, B, C and DJ were improved, and DJK, Dk, dJ and dK were determined for the first time.
A New Potent Route of DNA Vaccine Inoculation: DNA-Liposome Complexes on Bare Skin Induce Antigen-Special Antibody Responses
Authors: Liang Rong , Zhuang Fengfeng , Meng Zheng , Deng Mingjun , Zheng Changxue , Duan Mingxing
Published: October 2008

Transcutaneous immunization is a novel strategy for genetic vaccine immunization to induce detectable antigen-special antibody in humor and mucosal. In this study, plasmid expressing hepatitis B surface antigen (pGFP-HBsAg) was encapsulated in liposome, then DNA- liposome complexes were glued on bare skin of mice ear in different dosage (50μg, 10μg and 1μg). As control, DNA- liposome complexes of pGFP-HBsAg and pGFP vector were inoculated intraperitoneally. The anti-HBsAg antibodies of serum were detected weekly by ELISA. It was found that the detectable antibodies of transcutaneous immunized mouse were elicited after four weeks, and reached a maximum at the sixth week. Even 1μg plasmid DNA in liposomes through immune skin can elicit the highest ELISA antibody titer (> 1:512) in test group, and corresponding percentage of positive response is up to 71% at sixth week, but higher amounts of plasmid DNA (50μg DNA per mice) on immune skin cannot induce higher antibody levels. The result showed that DNA- liposome complexes glued on bare skin appear to be a novel method for the administration of DNA vaccines.
An Exploration of Dynamics of the Moving Mechanism of the Growth Cone
Authors: Wang Rubin , Hayashi Hatsuo , Zhang Zhikang , Duan Yun-Bo
Published: October 2008

A stochastic, nonlinear dynamic model is proposed to explain the growth cone at the tip of a cell process, such as a growing axon or dendrite of a neuron. The model explains the outward motion of the tip as an extension of the cytoskeleton, using the actin- myosin system as a molecular motor. The kinetic energy is supplied by heat from ATP hydrolysis in the form of random motion of water molecules embedding the actin- myosin. The mechanical structure is provided by the F-actin macromolecules forming a spiral filament. The myosin heads form a stochastic distribution of small spheres. They are attached by elastic springs to the spiral rods of the myosin filaments. Under thermal agitation the system sustains oscillation, which is directed by the interaction between the myosin heads and the actin filament. As the energy of oscillation is dissipated, the actin filament is moved toward the center of the growth cone. The joint probability density of movement of the actin filament is obtained by solving a non-stationary version of the FPK equation. By incorporating a probability distribution of actin filaments provided by the geometry of the tip, the directed motion of the tip is explained.
Analysis of Rotational Transitions of Methyl Formate in the Ground and First Excited Torsional States
Authors: Odashima Hitoshi , Ogata Kazumi , Takagi Kojiro , Tsunekawa Shozo
Published: October 2008

The microwave spectrum of methyl formate has been observed in the 7-200 GHz region, and new 437 lines have been assigned to the first excited A torsional substate. Both excited state lines and ground state lines reported previously were analyzed simultaneously on the basis of an internal axis method Hamiltonian. A total of 3514 lines were fitted to a 10th-order reduced Hamiltonian model involving 67 molecular parameters to a 1s standard deviation of 179 kHz.
Hepatic Mitochondrial Redox Potential in Patients with Liver Metastatic Cancers and Circulatory Insufficiency
Authors: Tomaszewski Piotr , Kubiak-Tomaszewska Grazyna , Pachecka Jan , Balcerzak Marcin , Haznar Bozena , Pszenny Cezary , Krawczyk Marek , Paczkowski Pawel , Jarecki Marek
Published: October 2008

Arterial ketone body ratio (AKBR), which reflects hepatic intramitochodrial redox potential, was measured in 20 patients with Carcinoma hepatis metastaticum and good circulatory condition (group A), and 16 patients with Carcinoma hepatis metastaticum and chronic cardiogenic circulatory insufficiency (group B). Total ketone body concentration (TKB) and arterial oxygen tension (PaO2) was simultaneously determined. We have stated that AKBR values in both groups of patients were decreased below the normal level. AKBR values in group B were significantly lower than in group A. At the same time TKB values in both groups were statistically equal and significantly increased above the normal level. The levels of arterial oxygen tension (PaO2) in group A were physiologically high, whereas in group B were significantly decreased. Furthermore arterial oxygen tension of patients in group B correlated with AKBR values significantly. In group A we found statistically significant negative correlation between TKB and AKBR values. Our study indicate that the main mechanism which may explain the decrease of intrahepatic mitochondrial redox potential in patients with liver metastatic cancers and good circulatory condition, is the enhanced beta-oxidation of fatty acids, when the efficiency of NAD+ to NADH reduction in beta-oxidation pathway and tricarboxylic acid cycle is higher than re-oxidation of NADH to NAD+ in the oxidative phosphorylation. In patients with coexisting chronic cardiogenic circulatory insufficiency deprivation of blood oxygen supply initiate the irreversible dysfunction of oxidative phosphorylation.
Fabrication of Unimolecular Double-stranded DNA Microarrays on Solid Surfaces for Probing DNA-Protein/Drug Interactions
Authors: Wang Jinke , Li Tongxiang , Bai Yunfei , Zhu Yi , Lu Zuhong
Published: October 2008

We present a novel method for fabricating unimole cular double-stranded DNA microarrays on solid surfaces, which were used to probe sequence-specific DNA/protein interactions. For manufacturing the unimolecular double-stranded DNA microarrays, two kinds of special single-stranded oligonucleotides, constant oligonucleotide and target oligonucleotide, were chemically synthesized. The constant oligonucleotides with internal aminated dT were used to capture and immobilize the target oligonucleotides onto the solid surface, and also to provide a primer for later enzymatic extension reactions, while target oligonucleotides took the role of harbouring DNA-binding sites of DNA-binding proteins. The variant target oligonucleotides were annealed and ligated with the constant oligonucleotides to form the new unimolecular oligonucleotides for microspotting. The prepared unimolecular oligonucleotides were microspotted on aldehyde-derivatized glass slides to make partial-dsDNA microarrays. Finally, the partial-dsDNA microarrays were converted into a unimolecular complete-dsDNA microarray by a DNA polymerase extension reaction. The efficiency and accuracy of the polymerase synthesis were demonstrated by the fluorescent-labeled dUTP incorporation in the enzymatic extension reaction and the restriction endonuclease digestion of the fabricated unimolecular complete-dsDNA microarray. The accessibility and specificity of the sequence-specific DNA-binding proteins binding to the immobilized unimolecular dsDNA probes were demonstrated by the binding of Cy3 labeled NF-?B (p50·p50) to the unimolecular dsDNA microarray. This unimolecular dsDNA microarray provides a general technique for high-throughput DNA-protein or DNA-drugs interactions.
Valence Topological Charge-Transfer Indices for Dipole Moments
Authors: Torrens Francisco
Published: October 2008

New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moments of a homologous series of phenyl alcohols. Linear and non-linear correlation models are obtained. The new charge-transfer indices improve the multivariable non-linear regression equations for the dipole moment. When comparing with previous results, the variance decreases 92%. No superposition of the corresponding Gk–Jk and GkV – JkV pairs is observed. This diminishes the risk of co-linearity. Inclusion of the oxygen atom in the p-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the p-electron conjugation. Linear and non-linear correlations between the fractal dimension and various descriptors point not only to a homogeneous molecular structure but also to the ability to predict and tailor drug properties.
Synthesis and Bioactivity of a-Aminophosphonates Containing Fluorine
Authors: Song Bao-An , Wu Yang-Lan , Yang Song , Hu De-Yu , He Xiang-Qiong , Jin Lin-Hong
Published: October 2008

Twenty-one a-aminophosphonates containing fluorine were synthesized by Mannich-type reactions. Their structures were established by elemental analysis, IR, 1H- NMR and MS. In field tests, some of these new compounds display high antiviral activity against the tobacco mosaic virus (TMV). The molecular geometry of compound 4f was determined by X-ray diffraction structure analysis.
Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers
Authors: Mi Xiao-Bing , Chwang Allen
Published: October 2008

In this paper we use molecular dynamics (MD) simulations to study nanochannel flows at low Reynolds numbers and present some new interesting results. We investigated a simple fluid flowing through channels of different shapes at the nano level. The Weeks-Chandler-Anderson potentials with different interaction strength factors are adopted for the interaction forces between fluid -fluid and fluid -wall molecules. In order to keep the temperature at the required level, a Gaussian thermostat is employed in our MD simulations. Comparing velocities and other flow parameters obtained from the MD simulations with those predicted by the classical Navier-Stokes equations at same Reynolds numbers, we find that both results agree with each other qualitatively in the central area of a nanochannel. However, large deviation usually exists in areas far from the core. For certain complex nanochannel flow geometry, the MD simulations reveal the generation and development of nano-size vortices due to the large momenta of molecules in the near-wall region while the traditional Navier-Stokes equations with the non-slip boundary condition at low Reynolds numbers cannot predict the similar phenomena. It is shown that although the Navier-Stokes equations are still partially valid, they fail to give whole details for nanochannel flows.
Spectroscopic and Theoretical Studies of Quantum and Electronic Confinement Effects in Nanostructured Materials
Authors: Zhang Lei Z. , Sun Wei , Cheng Peng
Published: October 2008

Nanostructured materials have become the central subject of materials research during the last decade in the past 20th century owing to the novel electronic, optical, and catalytic properties observed in such materials. The unusual properties of these nanostructured materials can be attributed to two main microscopic effects: quantum confinement and electronic confinement. These two effects have dominated the variations of molecular properties in a wide variety of nanostructured materials, ranging from inorganic compounds to organic molecules. The recent advances have focused on host-guest complex systems that have resulted in a deeper understanding of the changes in electronic structures when being confined. In this article we cover some of the key advances in the study of quantum and electronic confinement effects, especially in host-guest systems.
Biodiversity of Microbial Life: Foundation of Earth's Biosphere
Authors: Lin Shu-Kun , Reysenbach Anna-Louise
Published: October 2008

The following paragraphs are reproduced from the website of the publisher [1].[...]
The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW)
Authors: Bushuev Yuri  G. , Davletbaeva Svetlana  V. , Muguet Francis
Published: October 2008

According to the precepts of the 3-attractor (3-A) water model, effective 2-body water potentials should feature as local minima the bifurcated and inverted water dimers in addition to the well-known linear water dimer global minimum. In order to test the 3-A model, a new pair wise effective intermolecular rigid water potential has been designed. The new potential is part of new class of potentials called BMW (Bushuev-Muguet-Water) which is built by modifying existing empirical potentials. This version (BMW v. 0.1) has been designed by modifying the SPC/E empirical water potential. It is a preliminary version well suited for exploratory Monte-Carlo simulations. The shape of the potential energy surface (PES) around each local minima has been approximated with the help of Gaussian functions. Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble for a very wide range of state parameters up to the supercritical water regime. Thermodynamic properties are reported. The radial distributions functions (RDFs) have been computed and are compared with the RDFs obtained from Neutron Scattering experimental data. Our preliminary Monte-Carlo simulations show that the seemingly unconventional hypotheses of the 3-A model are most plausible. The simulation has also uncovered a totally new role for 2-fold H-bonds.
Synthesis and X-ray Crystal Structure of Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-di-(1-methylnaphthalene)
Authors: Haines Robert  I. , Hutchings Dean  R.
Published: October 2008

The pendant-arm macrocycle, meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-di-(1-methylnaphthalene) has been synthesized and its single crystal structure determined. The molecule crystallizes in a primitive monoclinic cell, with the space group P21/a (#14). The cell dimensions are a = 10.778(3)Å, b = 13.809(3) Å, c = 11.420(2) Å, = 102.49(2)°, volume = 1659.5(6) Å3.
Regioselective Ethanolamination and Ketalization of 3-Ph-2,4-diacetyl(diethoxycarbonyl)-5-hydroxy-5-methylcyclohexanones
Authors: Kriven'ko Adele P. , Kozlova Eleanor A. , Grigor'ev Alexander V. , Sorokin Vitaly V.
Published: October 2008

The reaction of 3-phenyl-2,4-diacetyl(diethoxycarbonyl)-5-hydroxy-5-methylcyclohexanones with ethanolamine and ethylene glycol proceeds regioselectively using the carbonyl group of the alicycle to produce the corresponding cyclohexenylethanolamines and dioxolanes.
Effect of Microwaves in the Chiral Switching Asymmetric Michael Reaction
Authors: Narasimhan S. , Velmathi S.
Published: October 2008

Highly enantioselective Michael reactions of malonates with cyclic enones are achieved in remarkably less time under microwave irradiation using newly developed heterobimetallic catalysts.
Synthesis of 2-(2-R1-Hydrazino)-5-(R2-benzyl)-2-thiazolines on the Basis of Meerweins Arylation Products of Allyl Isothiocyanate
Authors: Karpyak Volodymyr  V. , Obushak Mykola  D. , Ganushchak Mykola  I.
Published: October 2008

3-Aryl-2-chloropropylisothiocyanates (1) are formed by interaction of arenediazonium chlorides with allyl isothiocyanate. Adducts 1 react with monoacylhydrazines to form 1-acyl-4-(3-aryl-2-chloropropyl)thiosemicarbazides (2a–d). Thiosemicarbazides 2a–d in the presence of bases selectively transform into 2-(2-R1-hydrazino)-5-(R2-benzyl)-2-thiazolines (3a–d).
Crystal Structure of N,N,N’,N’-tetra-[(3,5-dimethyl-1-pyrazolyl) methyl]-para-phenylenediamine
Authors: Daoudi Maria , Larbi Najib  Ben , Benjelloun Driss , Kerbal Abdelali , Launay Jean  Pierre , Bonvoisin Jacques , Jaud Joël , Mimouni Mostafa , Ben-Hadda Taibi
Published: October 2008

The title compound, molecular formula C30H40N10, crystallizes and exhibits a cisoidal conformation around a central p-phenylenediamine ring suggesting that this bis-tripodal ligand is highly flexible and could be accommodated by many and original metal coordinations. All four five-membered pyrazole rings are identical. The molecule presents an inversion centre that coincides with the phenyl ring centre: pyrazole rings are two-by-two equivalent. The electrostatic spatial intramolecular repulsion between N4 and N5 is probably responsible for this general arrangement. These data emphasize the basic character of nitrogens N4 and N5.
Synthesis and Biological Evaluation of Some New Coumarin Derivatives
Authors: Al-Haiza M. A. , Mostafa M. S. , El-Kady M. Y.
Published: October 2008

Pyrimidino[5`,4`-6,5]-,pyridino[3`,2`-6,5]- and pyrrolo[3`,2`-5,6]4H-pyrano-[3,2-c][1]benzopyran-6-one derivatives (5-7 and 10) could be obtained via reaction of 2-amino-4-(p-bromophenyl)-3-cyano(carboethoxy)-4H,5H-pyrano[3,2-c][1]benzopyran-5-ones (3a,b) with a variety of reagents. Alkylation of (3b) with either 2-furoyl chloride or chloroacetyl chloride gave the 2-N-substituted derivatives (9a,b). Benzofurano[3,2-b]4H-pyran derivative (12) was also prepared. The antimicrobial activity of the prepared compounds was tested.
Synthesis, Crystal Structure, Stacking Effect and Antibacterial Studies of a Novel Quaternary Copper (II) Complex with Quinolone
Authors: Wu Guangguo , Wang Guoping , Fu Xuchun , Zhu Longguan
Published: October 2008

The structural properties of a new copper (II) complex [Cu2(cip)2(bpy)2(pip)]·6H2O (bpy=2,2’-bipyridyl, cip=1-cyclopropyl-6-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, pip= piperazinyl anion), obtained during the synthesis of the copper complex with ciprofloxacin (cpf), has been investigated. The complex crystallizes in the triclinic system, space group P-1. The cell dimensions are: a=6.874(2) Å, b= 10.761(3) Å, c= 17.969(5) Å, α =80.071(6)°, β= 85.253(6)°, γ=79.109(6)°，V=1284.5(6) Å3, and Z=2. The Cu (II) ion displays a five-coordinate square pyramidal coordination with two nitrogen donors from bpy, the 4-keto and 3-carboxylate oxygen donors of cip, and the third nitrogen atom of the pip anion occupying the fifth site. There is a stack effect between cip ring and bpy ring from another molecule, where the stacking distance is about 3.5 Å. The results of elemental analysis and FT-IR measurement are also included. Both ligand and complex were assayed against gram-positive and gram-negative bacteria by the doubling dilutions method. The complex shows the same minimal inhibitory concentration (MIC) against S. Aureus and E. Coli bacteria as the corresponding ligand.
Immobilization of 1-[N-(M-Nitrobenzoyl)-α-D,L-Asparagyl]-2-Benzylbenzimidazole on Gellan
Authors: Popa Marcel , Şunel Valeriu , Rusu Lăcrămioara  Bălăiţă
Published: October 2008

This paper studies the dicyclohexylcarbodiimide activated coupling reaction through ester-type covalent bonds of an oxazolone derived from N-(m-nitrobenzoyl)-L-asparagic acid, ring opened with 2-benzylbenzimidazole, on gellan. Based on a centered, rotatory, composed, second order experimental design, the regression equation describing the dependence of the amount of drug chemically bonded to the support on the reaction parameters is obtained. The efficiency of the coupling reaction over the variation domain established is maximum when the parameters’ highest values are used. The kinetics of the drug’s release from the support are studied under alkaline hydrolysis conditions.
Sulfur Bridged Multidentate Ligands Based on (Bi)pyridyl-(Bi)-1,3,4-Thiadiazolyl Conjugates
Authors: Mamo Antonino , Pappalardo Andrea , Clasadonte M.  Teresa
Published: October 2008

The synthesis of a series of mixed (bi)pyridyl/(bi)1,3,4-thiadiazolyl ligands, derived from the condensation of 2-mercapto-5-methylthio-1,3,4-thiadiazole or 5-mercapto-5'-methylthio-2,2'-bi-1,3,4-thiadiazole with 2,6-bis(chloromethyl)pyridine or 6,6’-bis(chloromethyl)-2,2’-bipyridine (compounds L1–L4), and of 2,5-dimercapto-1,3,4-thiadiazole or 5,5'-dimercapto-2,2'-di-1,3,4-thiadiazole with picolyl chloride hydrochloride or 6-chloromethyl-6'-methyl-2,2'-bipyridine (compounds L5–L8) in the presence of triethylamine is described. All new compounds have been characterized by FAB (+) spectrometry and NMR spectroscopy. 13C-NMR spectra are crucial to firmly establish the thiol structure of the title ligands.
Modified Methods for the Synthesis of Triazinyl Fluorescent Brightener Intermediates
Authors: Safaei-Ghomi Javad , Tajbakhsh Mahmood , Bamoniri Abdolhamid , Parach Ali
Published: October 2008

The production of triazinyl fluorescent brightener intermediates in high yields is described. The method involves a simplified work-up for the preparation of 4-nitro-toluene-2-sulfonic acid and the use of diethylene glycol instead of water in the preparation of 4,4'-dinitrostilbene-2,2'-disulfonic acid.
The Use of 4-(3,4-Dichlorophenyl)-4-Oxo-2-(4-Antipyrinyl)-Butanoic Acid in the Preparation of Some New Heterocyclic Compounds With Expected Biological Activity
Authors: Sayed G. H. , Hamed A.  A. , Meligi G. A. , Boraie W. E. , Shafik M.
Published: October 2008

Reaction of 4-oxo-4-(3,4-dichlorophenyl)-2-butenoic acid (1) with antipyrin (2) gave the corresponding butanoic acid 3. Reaction of 3 with hydrazines gave the pyridazinone derivatives 5a,b. Compounds 5a,b were used to prepare the corresponding dithio derivatives. Reaction of 5a with POCl3 unexpectedly gave the chloropyridazine derivative 7, which is used to prepare the corresponding thio derivative. The hitherto unknown reactions of this chloro derivative with 2-amino-3-carbethoxy-4,5-dimethylthiophene and 2-amino-3-carbethoxy tetrahydrobenzothiophene have now been described. The behaviour of the chloro derivative toward hydrazine hydrate, sodium azide and anthranilic acid was also studied. Some of the new compounds showed antimicrobial and antifungal activities .
New Routes to Pyridino[2,3-d]pyrimidin-4-one and Pyridino-[2,3-d]triazolino[4,5-a]pyrimidin-5-one Derivatives
Authors: Hassneen Hamdi  M. , Abdallah Tayseer  A.
Published: October 2008

2-Thioxopyrimidinyl-5-(N,N-dimethylamino)formamidine (5) and 1,3-diphenyltriazolo[3,4-d]pyrimidinyl-N,N-dimethylformamidine (14) were prepared by condensation of 6-amino-2-thioxo-1,3-dihydropyrimidin-4-one (2) and 7-amino-1,3-diphenyl-1,2,4-triazolo[4,3-a]pyrimidin-4-one (13) with dimethylformamide dimethyl-acetal (DMFDMA). Compound 5 reacts with acetophenone and 2-acetylthiophene to give the 2-thioxo-1,3-dihydropyridino[2,3-d]pyrimidin-4-ones 3a and 3b, respectively. Compounds 3a,b react with hydrazonoyl halides 6,7 to give pyridino[2,3-d]triazolo[4,5-a]pyrimidin-4-ones 11a-d and not the isomeric structures 12a-d. Formamidines of type 14 react with ethyl cyanoacetate, malononitrile and benzoyl acetonitrile to give the 1,3-diphenyl-3a-hydropyridino[2,3-d]1,2,4-triazolo[4,5-a]pyrimidin-4-one derivatives 15a,b and 18, respectively. The structures of the newly synthesized compounds are established on the basis of chemical and spectroscopic evidences as well as their synthesis by alternative methods.
Synthesis of New Cyano-Substituted bis-Benzothiazolyl Arylfurans and Arylthiophenes
Authors: Racanè Livio , Tralić-Kulenović Vesna , Boykin David W. , Karminski-Zamola Grace
Published: October 2008

The new compounds 2-[4-(6-cyanobenzothiazol-2-yl)phenyl]-5-(6-cyano-benzothiazol-2-yl)furan (6a) and 2-[4-(6-Cyanobenzothiazol-2-yl)phenyl]-5-(6-cyano-benzothiazol-2-yl)thiophene (6b) were synthesized by multi-step reactions from the corresponding 2-furan and 2-thiophene carboxaldehydes (route A), as well as from 2-furan and 2- thiophene carboxylic acids (route B). Route B involves one less step than route A, but the overall yields of the reactions are considerably lower.
Signal Transduction: An Exciting Field of Investigation for Small Molecule Drug Discovery
Authors: Halazy Serge
Published: October 2008

Most protein functions associated with pathological conditions are mediated by protein conformational changes and protein-protein interactions.[...]
Solid-state Synthesis of 1-Ethoxycarbonyl-4-substituted-semicarbazides
Authors: Mallakpour Shadpour , Hajipour Abdol  Reza , Taghizadeh Hedayat  A.
Published: October 2008

A rapid and simple method for the preparation of 1-ethoxycarbonyl-4-substituted-semicarbazides has been developed. As examples the reaction of six different isocyanates with ethyl carbazate under solvent-free conditions are reported.
Synthesis of Novel 3H-Quinazolin-4-ones Containing Pyrazolinone, Pyrazole and Pyrimidinone Moieties
Authors: Saleh Mohamed  A. , Abdel-Megeed Mohamed  F. , Abdo Mohamed  A. , Shokr Abdel-Basset  M.
Published: October 2008

The diazonium salt of 3-(4-aminophenyl)-2-methyl-3H-quinazolin-4-one (2a) and its 6-bromo derivative 2b reacted with some active methylene compounds, namely ethyl acetoacetate (3), ethyl cyanoacetate (4) and acetylacetone (5), to afford the corresponding hydrazono quinazolinone derivatives 6-8. Treatment of 6a,b with hydrazine hydrate or phenyl hydrazine in refluxing ethanol afforded the corresponding pyrazolin-5-one derivatives of 3H-quinazolin-4-one 9a-d. Cyclization of 7a,b with hydrazine hydrate yielded the corresponding products 10a,b. Reaction of 8a,b with phenyl hydrazine or with urea afforded the corresponding derivatives 11a,b and 12a,b, respectively. Compounds 6-12 were identified by C,H,N analysis, IR, 1H-NMR, 13C-NMR and mass spectroscopy.
PhCOCl-Py/Basic Alumina as a Versatile Reagent for Benzoylation in Solvent-Free Conditions
Authors: Paul Satya , Nanda Puja , Gupta Rajive
Published: October 2008

A solvent-free procedure using PhCOCl-Py/basic alumina under microwave irradiation has been developed for N-, O- and S-benzoylation.
Synthesis and Aromatization of Hantzsch 1,4-Dihydropyridines under Microwave Irradiation. An Overview
Authors: Vanden Eynde Jean Jacques , Mayence Annie
Published: October 2008

Domestic microwave ovens as well as laboratory reactors have been successfully employed to prepare dialkyl 1,4-dihydropyridine-3,5-dicarboxylates and to induce the synthesis of the corresponding aromatic derivatives. In that latter particular case, unexpected results have been reported.