bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: Lewis Acid Catalyzed Highly Stereoselective Domino‐Ring‐Opening Cyclization of Activated Aziridines with Enolates: Synthesis of Functionalized Chiral γ‐Lactams.
Authors: Ghorai Manas K. , Tiwari Deo Prakash
Published: December 2010

Starting from alkyl‐substituted aziridines such as (VI) only moderate diastereoselectivity is achieved.
ChemInform Abstract: Rearrangements of the [2 + 2]‐Cycloadducts of DDQ and 2‐Ethynylpyrroles.
Authors: Trofimov Boris A. , Sobenina Lyubov N. , Stepanova Zinaida V. , Ushakov Igor A. , Mikhaleva Albina I. , Tomilin Denis N. , Kazheva Olga N. , Alexandrov Grigorii G. , Chekhlov Anatolii N. , Dyachenko Oleg A.
Published: December 2010

Ethanolysis of cycloadducts (I) results in formation of bicycloheptadienones (III) and dihydrofuranones as minor products in case of (IVa‐d).
ChemInform Abstract: Ag/ThioClickFerrophos Catalyzed Highly Enantioselective 1,3‐Dipolar Cycloaddition of Azomethine Ylides with Alkenes.
Authors: Shimizu Kenta , Ogata Kenichi , Fukuzawa Shin‐ichi
Published: December 2010

Optimized reaction conditions afford polysubstituted pyrrolidines with high endo‐ and enantioselectivity.
ChemInform Abstract: Multicatalytic One‐Pot Reaction of 1‐(2‐Alkynylphenyl)ketoximes for Generation of Indole Derivatives.
Authors: Qiu Guanyinsheng , Ding Qiuping , Ren Hui , Peng Yiyuan , Wu Jie
Published: December 2010

The reaction proceeds via one‐pot Beckmann rearrangement/intramolecular cyclization with two catalytic systems involved to afford the target indole derivatives in good yields.
ChemInform Abstract: Synthesis of 4‐Functionalized‐1H‐indoles from 2,3‐Dihalophenols.
Authors: Sanz Roberto , Guilarte Veronica , Garcia Nuria
Published: December 2010

The route to haloindoles (V) and (VIII) from 3‐halo‐2‐iodophenol derivatives (I) involves the Smiles rearrangement and a NaOH‐mediated cyclization as the key steps.
ChemInform Abstract: The Acid‐Promoted Reactions of Phenyliodonium Ylides with Substituted Anilines and Their Applications to the Synthesis of Indoles.
Authors: Wang Xianpei , Han Bing , Wang Junyan , Yu Wei
Published: December 2010

Anilines (I) react with phenyliodonium ylides (II) in the presence of a catalytic amount of a Lewis acid to provide the C—N coupling products (III), which are precursors for the construction of indoles.
ChemInform Abstract: Highly Efficient Asymmetric Organocatalytic Friedel—Crafts Alkylation of Indoles with α,β‐Unsaturated Aldehydes.
Authors: Jin Shangbin , Li Chenguang , Ma Yuanhui , Kan Yuhe , Zhang Yong Jian , Zhang Wanbin
Published: December 2010

An improved organocatalyst is developed and applied to the asymmetric Friedel—Crafts alkylation of indoles (I) with aldehydes (II).
ChemInform Abstract: Synthesis and Selected Transformations of 3‐Oxido‐1H‐imidazole‐4‐carboxamides.
Authors: Mloston Grzegorz , Jasinski Marcin
Published: December 2010

A series of novel 3‐oxido‐1H‐imidazoles such as (V) and (XIII) is readily prepared by reaction of corresponding hydroxyiminoketones with triazines (II).
ChemInform Abstract: Synthesis of Optically Active, Unnatural α‐Substituted Glutamic Acid Derivatives by a Chiral Calcium‐Catalyzed 1,4‐Addition Reaction.
Authors: Tsubogo Tetsu , Kano Yuichiro , Ikemoto Koki , Yamashita Yasuhiro , Kobayashi Shu
Published: December 2010

The first catalytic enantioselective 1,4‐addition reaction of azlactones to acrylic esters is reported.
ChemInform Abstract: Catalyst‐Free Process for the Synthesis of 5‐Aryl‐2‐oxazolidinones via Cycloaddition Reaction of Aziridines and Carbon Dioxide.
Authors: Dou Xiao‐Yong , He Liang‐Nian , Yang Zhen‐Zhen , Wang Jing‐Lun
Published: December 2010

The reaction proceeds highly regioselectively under compressed CO2 in the absence of any catalyst and solvent.
ChemInform Abstract: An Efficient Copper(II)‐Catalyzed Synthesis of Benzothiazoles Through Intramolecular Coupling—Cyclization of N‐(2‐Chlorophenyl)benzothioamides.
Authors: Jaseer E. A. , Prasad D. J. C. , Dandapat Arpan , Sekar Govindasamy
Published: December 2010

Substrates bearing either a chloro or bromo substituent can be successfully used for the preparation of various biologically interesting benzothiazole derivatives.
ChemInform Abstract: Amine Salt‐Catalyzed Synthesis of 5‐Substituted 1H‐Tetrazoles from Nitriles.
Authors: Zhou Yi , Yao Cheng , Ni Renjie , Yang Gaowen
Published: December 2010

The [3 + 2] cycloaddition reaction between NaN3 and various organic nitriles proceeds smoothly in the presence of Py·HCl as catalyst.
ChemInform Abstract: Enantioselective Synthesis of Cyclic Sulfamidates by Using Chiral Rhodium‐Catalyzed Asymmetric Transfer Hydrogenation.
Authors: Kang Soyeong , Han Juae , Lee Eun Sil , Choi Eun Bok , Lee Hyeon‐Kyu
Published: December 2010

The reaction applies a HCOOH/NEt3 mixture as a hydrogen source and a chiral Rh‐complex as a catalyst.
ChemInform Abstract: Diastereoselective Synthesis of 6‐Trifluoromethyl‐5,6‐dihydropyrans via Phosphine‐Catalyzed [4 + 2] Annulation of α‐Benzylallenoates with Ketones.
Authors: Wang Tong , Ye Song
Published: December 2010

The reaction is catalyzed by PPh3 and affords the desired dihydropyran derivatives with good yields and diastereoselectivities.
ChemInform Abstract: N‐Tetrahydrothiochromenoisoxazole‐1‐carboxamides as Selective Antagonists of Cloned Human 5‐HT2B.
Authors: Kwon Yoon Jin , Saubern Simon , Macdonald James M. , Huang Xi‐Ping , Setola Vincent , Roth Bryan L.
Published: December 2010

A variety of the title chromenoisoxazole derivatives (VI) is synthesized via intramolecular 1,3‐dipolar cycloaddition of a nitrone derived from thioether (III) as the key reaction.
ChemInform Abstract: Divergent Synthesis of Arylated Pyridin‐2(1H)‐one Derivatives via Metal‐Catalyzed Cross‐Coupling Processes.
Authors: Siddle Jamie S. , Batsanov Andrei S. , Caldwell Stuart T. , Cooke Graeme , Bryce Martin R.
Published: December 2010

The method includes three steps: Pd‐catalyzed Suzuki—Miyaura reaction, hydrolysis under basic conditions and Cu‐catalyzed N‐arylation.
ChemInform Abstract: Organocatalytic Asymmetric Synthesis of trans‐1,3‐Disubstituted Tetrahydroisoquinolines via a Reductive Amination/Aza‐Michael Sequence.
Authors: Enders Dieter , Liebich Jens X. , Raabe Gerhard
Published: December 2010

Azacarboline derivatives are also available.
ChemInform Abstract: Room‐Temperature Aromatization of Tetrahydro‐β‐carbolines by 2‐Iodoxybenzoic Acid: Utility in a Total Synthesis of Eudistomin U.
Authors: Panarese Joseph D. , Waters Stephen P.
Published: December 2010

The reaction requires the use of Bu4NBr in addition to IBX to afford the synthetically and biologically important target products in good yields.
ChemInform Abstract: The Design of Efficient and Selective Routes to Pyridyl Analogues of 3‐Oxo‐3,4‐dihydro‐2H‐1,4‐(benzothiazine or benzoxazine)‐6‐carbaldehydes.
Authors: Brooks Gerald , Dabbs Steven , Davies David T. , Hennessy Alan J. , Jones Graham E. , Markwell Roger E. , Miles Timothy J. , Owston Nathan A. , Pearson Neil D. , Peng Tony W.
Published: December 2010

In connection with a programme concerning the antibacterial medicinal chemistry, different routes are presented for the synthesis of aldehydes (V), (VIII), (XI), and (XV) which allow the preparation of multi‐gram quantities.
ChemInform Abstract: Synthesis and Antiproliferative Activity of Indolizinophthalazine‐5,12‐dione Derivatives, DNA Topoisomerase IB Inhibitors.
Authors: Shen De‐Qing , Wu Zu‐Ping , Wu Xi‐Wei , An Zeng‐Yun , Bu Xiang‐Zhang , Gu Lian‐Quan , Huang Zhi‐Shu , An Lin‐Kun
Published: December 2010

A series of title compounds are prepared by the reaction of (IV) with active methylene compounds and pyridine derivatives.
ChemInform Abstract: Synthesis of New Pyrrole and Pyrrolo[2,3‐d]pyrimidine Derivatives of Potential Antioxidant Activity.
Authors: El‐Bayouki Khairy Abdelhameed Mohsen , Basyouni Wahid Mohmoud , Mostafa Eslam Attya
Published: December 2010

Pyrrole‐3‐carbonitrile (I) is used as a convenient starting compound for the synthesis of a variety of new pyrrolo[2,3‐d]pyrimidine derivatives.
ChemInform Abstract: Investigation of a Domino Heck Reaction for the Rapid Synthesis of Bicyclic Natural Products.
Authors: Trost Barry M. , O'Boyle Brendan M. , Hund Daniel
Published: December 2010

Treatment of the iodide (I) with Pd(O‐Ac)2/PPh3 results in unexpected formation of the bridged amine (II) via domino Heck reaction.
ChemInform Abstract: Enantioselective Synthesis of Boron‐Substituted Quaternary Carbons by NHC—Cu‐Catalyzed Boronate Conjugate Additions to Unsaturated Carboxylic Esters, Ketones, or Thioesters.
Authors: O'Brien Jeannette M. , Lee Kang‐sang , Hoveyda Amir H.
Published: December 2010

A Cu‐catalyzed method for enantioselective boronate conjugate additions to trisubstituted alkenes of acyclic α,β‐unsaturated carboxylic esters, ketones, and thioesters is developed.
ChemInform Abstract: Copper(I)—Secondary Diamine Complex‐Catalyzed Enantioselective Conjugate Boration of Linear β,β‐Disubstituted Enones.
Authors: Chen I‐Hon , Kanai Motomu , Shibasahi Masakatsu
Published: December 2010

Both enantiomers of the products can be obtained using (E)‐ or (Z)‐isomers of the substrates.
ChemInform Abstract: Expeditious Synthesis of TADDOL‐Derived Phosphoramidite and Phosphonite Ligands.
Authors: Mewald Marius , Weickgenannt Andreas , Froehlich Roland , Oestereich Martin
Published: December 2010

Several previously unknown or difficult to prepared phosphoramidite and phosphonite ligands are obtained using this procedure.
ChemInform Abstract: Synthesis of Acylphosphine Sulfides by Rhodium‐Catalyzed Reaction of Acid Fluorides and Diphosphine Disulfides.
Authors: Arisawa Mieko , Yamada Toru , Yamaguchi Masahiko
Published: December 2010

The optimized conditions render possible the preparation of various target compounds as synthetic analogues of carboxylic amides.
ChemInform Abstract: Asymmetric Synthesis of α‐ and β‐Amino Acids by Diastereoselective Addition of Triorganozincates to N‐(tert‐Butanesulfinyl)imines.
Authors: Almansa Raquel , Collados Juan F. , Guijarro David , Yus Miguel
Published: December 2010

A broad spectrum of optically active amine components is available in a first step with good to excellent enantioselectivity.
ChemInform Abstract: A Newly Identified Derivative of Amphotericin B: Isolation, Structure Determination and Primary Evaluation of the Activity and Toxicity
Authors: Wang Yong‐Hong , Zhang Jing‐Pu , Chang Yan , Hu Chang‐Qin
Published: December 2010

of amphotericin B (5) (I)
ChemInform Abstract: Two 18‐Membered Epothilones from Sorangium cellulosum So0157‐2
Authors: Lu Chunhua , Liu Xinli , Li Yuezhong , Shen Yuemao
Published: December 2010

structure elucidation and cytotoxic activity of epothiolones M (I) and N (II)
ChemInform Abstract: Certain Aspects of the Formation and Identification of Nanosized Oxide Components in Heterogeneous Catalysts Prepared by Different Methods
Authors: Ellert O. G. , Tsodikov M. V. , Novotortsev V. M.
Published: December 2010

Review: 242 refs.
ChemInform Abstract: Chemistry of N‐Heterocyclic Carbene Ligands
Authors: Jahnke Mareike C. , Hahn F. Ekkehardt
Published: December 2010

Review: 229 refs.
ChemInform Abstract: Diamine Ligands in Copper‐Catalyzed Reactions
Authors: Surry David S. , Buchwald Stephen L.
Published: December 2010

Review: 229 refs.
ChemInform Abstract: Chemistry in Water
Authors: Scherrmann Marie‐Christine
Published: December 2010

Review: 65 refs.
ChemInform Abstract: Developments in Nonsteroidal Antiandrogens Targeting the Androgen Receptor
Authors: Liu Bo , Su Lei , Geng Jingkun , Liu Junjie , Zhao Guisen
Published: December 2010

Review: ca. 100 refs.
ChemInform Abstract: Catalysis as an Important Tool of Green Chemistry
Authors: Beletskaya I. P. , Kustov L. M.
Published: December 2010

Review: 248 refs.
ChemInform Abstract: Recent Developments in Benzotriazole Methodology for Construction of Pharmacologically Important Heterocyclic Skeletons
Authors: Kale Raju R. , Prasad Virendra , Mohapatra Prabhu P. , Tiwari Vinod K.
Published: December 2010

Review: e.g. fused pyridmines, dioxanes, benzoazepines, etc.;136 refs.
ChemInform Abstract: Anion‐Controlled Foldamers
Authors: Juwarker Hemraj , Jeong Kyu‐Sung
Published: December 2010

Review: 56 refs.
ChemInform Abstract: Anion‐Tuned Supramolecular Gels: A Natural Evolution from Urea Supramolecular Chemistry
Authors: Steed Jonathan W.
Published: December 2010

Review: 70 refs.
ChemInform Abstract: Ion Pair Receptors
Authors: Kim Sung Kuk , Sessler Jonathan L.
Published: December 2010

Review: 110 refs.
ChemInform Abstract: Anion Binding in Covalent and Self‐Assembled Molecular Capsules
Authors: Ballester Pablo
Published: December 2010

Review: 149 refs.
ChemInform Abstract: Recent Advances in Surface Engineering of Superparamagnetic Iron Oxide Nanoparticles for Biomedical Applications
Authors: Mahmoudi M. , Simchi A. , Imani M.
Published: December 2010

Review: 293 refs.
ChemInform Abstract: Expanding the Scope of Native Chemical Ligation in Glycopeptide Synthesis
Authors: Okamoto Ryo , Izumi Masayuki , Kajihara Yasuhiro
Published: December 2010

Review: 39 refs.
ChemInform Abstract: Organometallic Pt(II) and Ir(III) Triplet Emitters for OLED Applications and the Role of Spin‐Orbit Coupling: A Study Based on High‐Resolution Optical Spectroscopy
Authors: Rausch Andreas F. , Homeier Herbert H. H. , Yersin Hartmut
Published: December 2010

Review: 141 refs.
ChemInform Abstract: Microreactor Technology as an Efficient Tool for Multicomponent Reactions
Authors: Cukalovic Ana , Monbaliu Jean‐Christophe M. R. , Stevens Christian V.
Published: December 2010

Review: 98 refs.
ChemInform Abstract: Environmental Solid‐State Cultivation Processes and Bioreactors
Authors: Mitchell David Alexander , Krieger Nadia , von Meien Oscar Felippe , Luz Luiz Fernando de Lima Jr. , Fontana Jose Domingos , Tavares Lorena Benathar Ballod , Palma Marcia Brandao , Sant'Anna Geraldo Lippel Jr. , Castilho Leda dos Reis , Freire Denise Maria Guimaraes , et al. et al.
Published: December 2010

Review: 103 refs.
ChemInform Abstract: Kinetic Isotope Effects in Asymmetric Reactions
Authors: Giagou Thomas , Meyer Matthew P.
Published: December 2010

Review: 143 refs.
ChemInform Abstract: Computational Studies on the Synthesis of β‐Lactams via [2 + 2] Thermal Cycloadditions
Authors: Arrieta Ana , Lecea Begona , Cossio Fernando P.
Published: December 2010

Review: 118 refs.
Modelling and simulation of plasmid DNA adsorption on ion‐exchange membrane columns
Authors: Guerrero‐Germán Patricia , Montesinos‐Cisneros Rosa Ma. , Guzmán Roberto , Tejeda‐Mansir Armando
Published: December 2010

A transport model that considers convection, diffusion, and finite kinetic rate on the membrane column as well as the influence of extra column dispersion and lag times, was used in this study to mathematically describe the frontal adsorption behaviour of plasmid DNA in an ion‐exchange membrane chromatography system. The corresponding partial differential equations system was solved using the numerical method of lines (MOL) on a MATLAB platform. Experimental data from literature describing the frontal adsorption of pCI DNA in an ion‐exchange membrane column was used as a model system for validation of MOL solution of the transport model. This approach results in a unique way to predict frontal performance and it is a valuable tool to assess the use of membrane adsorbers in large scale processes for plasmid purification.

Un modèle de transport qui considère la convection, la diffusion et la cinétique finie sur la colonne de membrane ainsi que l'influence de la dispersion supplémentaire de colonne et les délais de réponse, a été utilisé dans cette étude pour décrire mathématiquement le comportememt d'adsorption frontale de l'ADN plasmidique dans un système de chromatographie à membrane échangeuse d'ions. Le système correspondant d'équations différentielles partielles a été résolu en utilisant la méthode numérique des lignes sur une plate‐forme MATLAB. Des données expérimentales de la littérature décrivant l'adsorption frontale de l'ADN pCI dans une colonne à membrane échangeuse d'ions ont été utilisées comme système modèle pour la validation d'une solution MOL pour le système de transport. Cette approche aboutit à un moyen unique de prévoir la performance frontale et c'est un outil de valeur pour évaluer l'utilisation des adsorbants à membrane dans des procédés à grande échelle pour la purification des plasmides. © 2010 Canadian Society for Chemical Engineering
Simultaneous Analysis of Natural Free Estrogens and Their Sulfate Conjugates in Wastewater
Authors: Liu Ze‐hua , Kanjo Yoshinori , Mizutani Satoshi
Published: December 2010

Natural estrogens from humans increasingly attract attention because of their strong endocrine disrupting potency. The discharge of sewage water is considered as the most important source of these endocrine disrupting chemicals (EDCs) in the environment. Therefore, a GC‐MS method was developed for the simultaneous analysis of six natural free estrogens and their sulfate conjugates in municipal wastewater, in which natural free estrogens and sulfate conjugates were successfully separated from an Oasis HLB solid phase extraction (SPE) cartridge with two different eluents, and the sulfate conjugates were then transformed to their corresponding free estrogens by acid solvolysis. Before the analysis with GC‐MS, samples were derivatized by N,O‐bis (trimethylsilyl) trifluoroacetamide (BSTFA) plus 1% trimethylchlorosilane (TMCS) at 80°C for 40 min. Satisfactory recoveries ranging from 64 to 112.3% were obtained by spiking ultra‐purified water, raw, and treated municipal wastewater with the six estrogens at 50, 100, and 50 ng/L, respectively. The method was successfully applied to wastewater samples from one WWTP, which suggested that E1 was the dominant natural estrogens in effluent and E3‐3S was one of the conjugates possibly occurring in the effluent.
Dissolved Nutrient Distributions in Groundwater in the Mediterranean Coastal Plains – the Case of Silifke, Turkey
Authors: Seckin Galip , Yilmaz Turan , Sari Bulent , Ersu Cagatayhan B.
Published: December 2010

Total carbon, nitrogen, and phosphate parameters were studied for the first time in the groundwater in the Silifke coastal plain, which is a RAMSAR site in Turkey. Seasonal variations of these parameters in the plain were examined based on groundwater data collected from 21 wells during the winter, spring, summer, and fall seasons. Total dissolved organic carbon (DOC), inorganic carbon (DIC), inorganic phosphate (DIP), inorganic nitrogen (DIN), and total alkalinity (TAlk) average values in the groundwater were low in all seasons (<2.2 mg/L for DOC; <54 mg/L for DIC; <0.06 mg/L for DIP; <1.5 mg/L for DIN; <232 mg/L for TAlk). The results showed a strong relationship between DIC and ${\rm HCO}_{3}^{{-} } $ as expected. The results indicate that the content of these parameters in the groundwater of Silifke coastal plain pose no or little risk at present. However, computed Langelier Saturation Index (LSI) values indicated that the groundwater has a tendency to form scale and CaCO3 precipitation may occur.
Gender identity, research self‐efficacy and research intention in trainee clinical psychologists in the UK
Authors: Wright Anne B. , Holttum Sue
Published: December 2010

This study tested, with a sample of United Kingdom (UK) trainee clinical psychologists, part of an existing model of factors that influence clinical psychologists' levels of research activity, in which gender identity is hypothesized to influence research self‐efficacy and this in turn strength of intention to do research. A sample of 121 trainee clinical psychologists (56 men and 65 women) completed a measure of gender identity, research intention, and a research self‐efficacy scale. Results indicated no differences in levels of research intention or research self‐efficacy between the biological sexes or according to category‐based gender identities (masculine and feminine). However, masculinity as a scale quantity was statistically significantly related to stronger research intention, preference for conducting quantitative research and research self‐efficacy. Multiple regression analysis provided evidence that research self‐efficacy may mediate between masculinity and strength of research intention. Research self‐efficacy was the strongest predictor of intention to do research in the future. Findings have relevance for clinical psychology training as research activity directly impacts upon advances in the discipline of clinical psychology, implementation of research into practice, and evaluation of psychological therapies. Copyright © 2010 John Wiley & Sons, Ltd.

Key Practitioner Message:

• Clinical psychologists' research activity is important for the advancement of the clinical psychology profession but relatively few clinical psychologists appear to engage in research activity.

• In a national sample of male and female UK trainee clinical psychologists, trainees' research self‐efficacy was strongly positively correlated with intention to do research in the future.

• Scores on a measure of masculinity also predicted research intention, and research self‐efficacy mediated the relationship between masculinity and intention.

• Clinical psychology training courses might seek to increase trainees' research self‐efficacy by exploring factors hypothesized to enhance the research training environment and that have predicted greater practitioner research activity in previous literature.

• Because research activity tends to be seen as stereotypically a more male activity, it may also be worth challenging or encouraging trainees to reflect on stereotypical views of gender and research.
Applications of machine learning and computational intelligence to drug discovery and development
Authors: Hecht David
Published: December 2010

In silico modeling of ADMET property models with QSAR and QSPR models has proven to be an effective approach for increasing the efficiency of small molecule drug discovery and development processes. Development of new, improved models and techniques is currently an active area of research. In recent years, there has been growing interest in adapting tools and techniques from the fields of computational intelligence and machine learning for use in drug discovery and development. This report reviews some of the more popular applications. Drug Dev Res 72: 53–65, 2011. © 2010 Wiley‐Liss, Inc.
In silico genome‐scale modeling and analysis for identifying anti‐tubercular drug targets
Authors: Lee Dong‐Yup , Chung Bevan Kai Sheng , Yusufi Faraaz N.K. , Selvarasu Suresh
Published: December 2010

Mycobacterium tuberculosisis the deadly pathogen responsible for causing tuberculosis in humans, continuing to infect and kill millions of people globally. Despite the availability of a number of anti‐tuberculosis drugs and advances in high‐throughput drug discovery technology there is an urgent need for designing novel anti‐tubercular treatments due to growing parasite resistance and compromised immune systems in some patients. Therefore, it is highly necessary to develop systematic approaches that can facilitate the drug discovery by identification of drug targets in effective and efficient ways. In this sense, with the availability of whole genome sequence, application of genome‐scale modeling is becoming increasingly important for deriving rational drug target identification. This approach is indeed powerful in unraveling the metabolic behavior of pathogens and helps in identifying most relevant metabolites/genes as drug targets, which are experimentally testable. Herein, we present a review on the application of genome‐scale modeling and analysis in the context of identification of anti‐tubercular drug targets. Drug Dev Res 72: 121–129, 2011.  © 2010 Wiley‐Liss, Inc.
Role of mathematical chemodescriptors and proteomics‐based biodescriptors in drug discovery
Authors: Basak Subhash C.
Published: December 2010

This article briefly reviews the theoretical basis, calculation, and applications of mathematical chemodescriptors as well as biodescriptors derived using the techniques of discrete mathematics, in particular chemical graph theory and information theory. The utility of easily calculable mathematical chemodescriptors for the in silico screening of chemical databases in drug discovery and predictive toxicology is discussed. The use of multiple mathematical approaches derived from graph theory in the characterization of chirality is reviewed along with applications of chirality indices to molecules with multiple chiral centers. The utility of diverse sets of mathematical molecular descriptors in differential QSAR of ligands tested using targets from wild‐type and resistant organisms is shown. Previous results show that a two‐tier pharmacophore‐cum‐mathematical descriptor approach may augment efficient in silico screening of chemical libraries for drug design. Finally, the formulation of proteomics‐based biodescriptors and the use of a combined chemobiodescriptor approach for the assessment of bioactivity of chemicals is reviewed. Drug Dev Res 72: 225–233, 2011. © 2010 Wiley‐Liss, Inc.
FGF receptor gene expression and its regulation by FGF signaling during early zebrafish development
Authors: Ota Satoshi , Tonou‐Fujimori Noriko , Nakayama Yukiko , Ito Yuki , Kawamura Akinori , Yamasu Kyo
Published: December 2010

The expression of the gene for zebrafish fibroblast growth factor receptor 4 (fgfr4) in a 3‐somite stage embryo was stained (blue) together with pax2a expression (red), which was seen mainly at the midbrain‐hindbrain boundary, by two‐color in situ hybridization. At this stage, fgfr4 is expressed in the midbrain, anterior hindbrain, and posterior hindbrain, in addition to the paraxial and lateral mesoderm. See the article by Ota et al. in this issue.
Highly Stereoselective Trichloromethylation of N‐(tert‐Butylsulfinyl)aldimines: Facile Synthesis of Chiral α‐Trichloromethylamines
Authors: Li Ya , Cao Yunlv , Gu Jiaying , Wang Wei , Wang Han , Zheng Tao , Sun Zhihua
Published: December 2010

The first highly stereoselective and facile synthesis ofα‐trichloromethylamines is described by using a nucleophilic trichloromethylation strategy. With tetrabutylammonium triphenyldifluorosilicate (TBAT) as the mediator, the trichloromethyl anion (CCl3–) from TMSCCl3 can be transferred to N‐(tert‐butylsulfinyl)aldimines in excellent yields and with high diastereoselectivity (≥99:1 dr).
Greenhouse gas balance and resource demand of biogas plants in agriculture
Authors: Bachmaier Johannes , Effenberger Mathias , Gronauer Andreas
Published: December 2010

For ten agricultural biogas plants, a detailed balance of greenhouse gas (GHG) emissions and cumulated energy demand was calculated. Compared with the reference system based on fossil resources, electricity production in the biogas plants avoids GHG emissions of 573–910 g CO2‐eq/kWhel (CO2‐eq, carbon dioxide equivalents; kWhel, Kilowatt hours electrical energy). Without accounting for the substitution of electricity from the reference system, GHG emissions from electricity production in the biogas plants range from −85 to 251 g CO2‐eq/kWhel. With savings of 2.31–3.16 kWhfossil/kWhel (kWhfossil, Kilowatt hours primary energy from fossil energy carriers), the cumulated energy demand of the biogas plants was also much lower than for the fossil reference system. The reduction of direct methane emissions together with the efficient utilization of the heat from cogeneration and the use of animal waste as input material can improve the GHG balance of electricity production from biogas, substantially. Currently, a reliable estimate of the GHG emissions of electricity production from biogas can only be made based on individual monitoring data. The validity of GHG balances should be enhanced by providing reliable data on nitrous oxide emissions from energy crop cultivation, methane leakage from biogas plants and emissions from uncovered storage of digested residues.
Expression of gangliosides, GD1a, and sialyl paragloboside is regulated by NF‐κB‐dependent transcriptional control of α2,3‐sialyltransferase I, II, and VI in human castration‐resistant prostate cancer cells
Authors: Hatano Koji , Miyamoto Yasuhide , Nonomura Norio , Kaneda Yasufumi
Published: December 2010

Gangliosides are sialic acid–containing glycosphingolipids that are associated with tumor malignancy and progression. Among the enzymes required for the production of gangliosides, sialyltransferases have received much attention in terms of their relationship with cancer. In our previous report, ganglioside GD1a and sialyl paragloboside (SPG), a neolacto‐series ganglioside, were much more abundant in PC3 and DU145 cells, castration‐resistant prostate cancer cells, as compared with hormone‐sensitive prostate cancer cells and normal prostate epithelium. GD1a is synthesized from GM1 by α2,3 sialyltransferase (ST3Gal) I and mainly by ST3Gal II. The enzyme to synthesize SPG is ST3Gal VI. The high production of GD1a and SPG in castration‐resistant prostate cancer cells was correlated with the high expression of ST3Gal II and VI, respectively. The expression of ST3Gal I and II was mildly induced by phorbol‐12‐myristate‐13‐acetate (PMA), and PMA‐induced expression of ST3Gal I and ST3Gal II was inhibited by NF‐κB decoy oligodeoxynucleotides (ODN) but not by AP‐1 decoy ODN. Among the five mammalian homologs of the NF‐κB family, RelB RNAi most effectively inhibited the expression of ST3Gal I and ST3Gal II. The expression of ST3Gal VI was also most effectively inhibited by RelB RNAi. The amount of GD1a and SPG was significantly reduced by RelB siRNA treatment in PC3 cells. Thus, the production of GD1a and SPG in castration‐resistant prostate cancer cells was indirectly controlled by NF‐κB, mainly by RelB, through the transcriptional regulation of ST3Gal I, II, and VI.
Sunitinib facilitates the activation and recruitment of therapeutic anti‐tumor immunity in concert with specific vaccination
Authors: Bose Anamika , Taylor Jennifer L. , Alber Sean , Watkins Simon C. , Garcia Jorge A. , Rini Brian I. , Ko Jennifer S. , Cohen Peter A. , Finke James H. , Storkus Walter J.
Published: December 2010

The multikinase inhibitor sunitinib malate (SUT) has been reported to reduce levels of myeloid suppressor cells and Treg cells in cancer patients, hypothetically diminishing intrinsic impediments for active immunization against tumor‐associated antigens in such individuals. The goal of this study was to identify longitudinal immune molecular and cellular changes associated with tumor regression and disease‐free status after the treatment of established day 7 s.c. MO5 (B16.OVA) melanomas with SUT alone (1 mg/day via oral gavage for 7 days), vaccination using ovalbumin (OVA) peptide‐pulsed dendritic cell [vaccine (VAC)] alone, or the combination of SUT and VAC (SUT/VAC). We observed superior anti‐tumor efficacy for SUT/VAC combination approaches, particularly when SUT was applied at the time of the initial vaccination or the VAC boost. Treatment effectiveness was associated with the acute loss of (and/or failure to recruit) cells bearing myeloid‐derived suppressor cells or Treg phenotypes within the tumor microenvironment (TME) and the corollary, prolonged enhancement of Type‐1 anti‐OVA CD8+ T cell responses in the tumor‐draining lymph node and the TME. Enhanced Type‐1 T cell infiltration of tumors was associated with treatment‐induced expression of vascular cell adhesion molecule‐1 (VCAM‐1) and CXCR3 ligand chemokines in vascular/peri‐vascular cells within the TME, with SUT/VAC therapy benefits conditionally negated upon adminsitration of CXCR3 or VCAM‐1 blocking antibodies. These data support the ability of a short 7 day course of SUT to (re)condition the TME to become more receptive to the recruitment and prolonged therapeutic action of (VAC‐induced) anti‐tumor Tc1 cells.
Risks of papillary and follicular thyroid cancer among immigrants to Sweden
Authors: Mousavi Seyed Mohsen , Brandt Andreas , Sundquist Jan , Hemminki Kari
Published: December 2010

Previous studies have indicated that ionizing radiation, particularly during childhood, is the main established risk factor for thyroid cancer. History of benign nodules/adenoma, goiter, iodine deficiency or high‐iodine intake might be other associated factors. We wanted to define the histology‐specific thyroid cancer risk in the first‐generation immigrants to Sweden. We used the 2010 update of the nation‐wide Swedish Family‐Cancer Database (>12 million individuals; 1.8 million immigrants; histology code in force since 1958) to calculate standardized incidence ratios (SIRs) for histology‐specific thyroid cancer among immigrants compared to the native Swedes. The patient series covered 2,604 male and 6,406 female Swedes, and 247 and 863 immigrants. The median age at immigration was 29 years, and the median age at thyroid cancer diagnosis was 46 years. Increased risks for female papillary carcinoma were observed for Finns (SIR = 1.63), former Yugoslavians (2.36), Russians (2.34), other East Europeans (2.14), Turks (3.16), Iranians (2.68), Iraqis (2.77), East and Southeast Asians (2.92), other Asians (1.69) and South Americans (2.23). Male Iranians (2.85), East and Southeast Asians (3.57) and other Asians (2.26) had an increased risk for papillary carcinoma. Only male East and Southeast Asians (2.93) had an increased risk for follicular carcinoma. The data might suggest that immigrant populations in Sweden from areas of low or high‐iodine intake are at risk of papillary carcinoma, implicating iodine imbalance as a contributing factor to our findings. The increased risk of thyroid cancer among Asian immigrants may confirm the role of childhood‐ionizing radiation on thyroid cancer risk.
Butein, a tetrahydroxychalcone, suppresses cancer‐induced osteoclastogenesis through inhibition of receptor activator of nuclear factor‐kappaB ligand signaling
Authors: Sung Bokyung , Cho Sung‐Gook , Liu Mingyao , Aggarwal Bharat B.
Published: December 2010

Osteoclastogenesis is associated with aging and various age‐related inflammatory chronic diseases, including cancer. Receptor activator of nuclear factor‐kappaB (NF‐κB) ligand (RANKL), a member of the tumor necrosis factor superfamily, has been implicated as a major mediator of bone resorption, suggesting that agents that can suppress RANKL signaling might inhibit osteoclastogenesis, a process closely linked to bone resorption. We therefore investigated whether butein, a tetrahydroxychalcone, could inhibit RANKL signaling and suppress osteoclastogenesis induced by RANKL or tumor cells. We found that human multiple myeloma cells (MM.1S and U266), breast tumor cells (MDA‐MB‐231) and prostate tumor cells (PC‐3) induced differentiation of macrophages to osteoclasts, as indicated by tartrate‐resistant acid phosphatase (TRAP)‐positive cells, and that butein suppressed this process. The chalcone also suppressed the expression of RANKL by the tumor cells. We further found that butein suppressed RANKL‐induced NF‐κB activation and that this suppression correlated with the inhibition of IκBα kinase and suppression of phosphorylation and degradation of IκBα, an inhibitor of NF‐κB. Finally, butein also suppressed the RANKL‐induced differentiation of macrophages to osteoclasts in a dose‐dependent and time‐dependent manner. Collectively, our results indicate that butein suppresses the osteoclastogenesis induced by tumor cells and by RANKL, by suppression of the NF‐κB activation pathway.
Identifying comprehensive public institutions that develop minority scientists
Authors: Hubbard Steven M. , Stage Frances K.
Published: December 2010

We identify comprehensive public institutions that have produced relatively large numbers of students of color who went on to earn doctorates in STEM disciplines, as well as unexpected baccalaureate origins of minority scientists. Findings highlight the need for additional research on racial minority faculty in the development of STEM doctoral degree recipients.
Using longitudinal mixed‐methods research to look at undeclared students
Authors: Reynolds Pauline J. , Gross Jacob P. K. , Millard Bill , Pattengale Jerry
Published: December 2010

Using the description of a study examining an intervention for undeclared students, this chapter explores the utility of mixed‐methods longitudinal research design for institutional researchers.
Using longitudinal assessment data to improve retention and student experiences
Authors: Trosset Carol , Weisler Steven
Published: December 2010

This chapter describes how Hampshire College used data from the Wabash Study to understand and improve third‐semester persistence.
Photons bring light into DNA repair: The comet assay and laser microbeams for studying photogenotoxicity of drugs and ageing
Authors: Greulich Karl Otto
Published: December 2010

This contribution reviews recent applications of micromanipulation, by UV photons, in DNA repair and ageing research as well as in the evaluation of the phototoxicity of drugs. In some cases, micromanipulation is combined with the comet assay, a technique, which allows a direct view on DNA damages. It is shown that, in humans, the sensitivity of DNA to UV induced damage and its subsequent repair is surprisingly stable up to high age and that drugs which are usually non‐toxic induce DNA damage when irradiated in parallel by UV irradiation. Using the immune fluorescent comet assay, IFCA, a variant of the comet assay, direct comparison of the effects of ionizing 137Cs radiation with those of localized UV radiation is possible. When a laser microbeam is used to damage DNA in a cell nucleus with high temporal and spatial resolution, it can be observed directly how repair molecules accumulate (are recruited) at the site of damage. Comparison of the recruitment speed allows establishing an order of DNA repair events. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Correlation mapping method for generating microcirculation morphology from optical coherence tomography (OCT) intensity images
Authors: Jonathan Enock , Enfield Joey , Leahy Martin J.
Published: December 2010

Standard optical coherence tomography (OCT) in combination with software tools can be harnessed to generate vascular maps in vivo. In this study we have successfully combined a software algorithm based on correlation statistic to reveal microcirculation morphology on OCT intensity images of a mouse brain in vivo captured trans‐cranially and through a cranial window. We were able to estimate vessel geometry at bifurcation as well as along vessel segments down‐to mean diameters of about 24 μm. Our technique has potential applications in cardiovascular‐related parameter measurements such as volumetric flow as well as in assessing vascular density of normal and diseased tissue. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The amazing osteocyte
Authors: Bonewald Lynda F
Published: December 2010

The last decade has provided a virtual explosion of data on the molecular biology and function of osteocytes. Far from being the “passive placeholder in bone,” this cell has been found to have numerous functions, such as acting as an orchestrator of bone remodeling through regulation of both osteoclast and osteoblast activity and also functioning as an endocrine cell. The osteocyte is a source of soluble factors not only to target cells on the bone surface but also to target distant organs, such as kidney, muscle, and other tissues. This cell plays a role in both phosphate metabolism and calcium availability and can remodel its perilacunar matrix. Osteocytes compose 90% to 95% of all bone cells in adult bone and are the longest lived bone cell, up to decades within their mineralized environment. As we age, these cells die, leaving behind empty lacunae that frequently micropetrose. In aged bone such as osteonecrotic bone, empty lacunae are associated with reduced remodeling. Inflammatory factors such as tumor necrosis factor and glucocorticoids used to treat inflammatory disease induce osteocyte cell death, but by different mechanisms with potentially different outcomes. Therefore, healthy, viable osteocytes are necessary for proper functionality of bone and other organs. © 2011 American Society for Bone and Mineral Research.
Carotid body function and ventilatory responses in intermittent hypoxia. evidence for anomalous brainstem integration of arterial chemoreceptor input
Authors: Gonzalez‐Martín M.C. , Vega‐Agapito M.V. , Conde S.V. , Castañeda J. , Bustamante R. , Olea E. , Perez‐Vizcaino F. , Gonzalez C. , Obeso A.
Published: December 2010

Obstructive sleep apnea is a frequent medical condition consisting in repetitive sleep‐related episodes of upper airways obstruction and concurrent events of arterial blood hypoxia. There is a frequent association of cardiovascular diseases and other pathologies to this condition conforming the obstructive sleep apnea syndrome (OSAS). Laboratory models of OSAS consist in animals exposed to repetitive episodes of intermittent hypoxia (IH) which also develop cardiovascular pathologies, mostly hypertension. The overall OSAS pathophysiology appears to be linked to the repetitive hypoxia, which would cause a sensitization of carotid body (CB) chemoreflex and chemoreflex‐driven hyperreactivity of the sympathetic nervous system. However, this proposal is uncertain because hyperventilation, reflecting the CB sensitization, and increased plasma CA levels, reflecting sympathetic hyperreactivity, are not constant findings in patients with OSAS and IH animals. Aiming to solve these uncertainties we have studied the entire CB chemoreflex arch in a rat model of IH, including activity of chemoreceptor cells and CB generated afferent activity to brainstem. The efferent activity was measured as ventilation in normoxia, hypoxia, and hypercapnia. Norepinephrine turnover in renal artery sympathetic endings was also assessed. Findings indicate a sensitization of the CB function to hypoxia evidenced by exaggerated chemoreceptor cell and CB afferent activity. Yet, IH rats exhibited marked hypoventilation in all studied conditions and increased turnover of norepinephrine in sympathetic endings. We conclude that IH produces a bias in the integration of the input arising from the CB with a diminished drive of ventilation and an exaggerated activation of brainstem sympathetic neurons. J. Cell. Physiol. 226: 1961–1969, 2011. © 2010 Wiley‐Liss, Inc.
Morphological organization of the dorsal protuberance of Linepithema humile (Mayr, 1868) ant's larvae (Hymenoptera, Formicidae)
Authors: Bueno Odair Correa , Mathias Maria Izabel Camargo , Ortiz Gabriela
Published: December 2010

The Argentine ant Linepithema humile is an important invasive species because of the levels of infestation that it can reach; however, there is little information about its presence, histological organization, and function of the dorsal protuberance, which is found exclusively in their larvae. The objective of this study was to describe it in L. humile through scanning electron microscopy and transmission electron microscopy, bringing information about this structure. The epidermis of these larvae have cuticles covering the whole body, and is formed by a sequence of overlapping lamellas where the inner ones were thicker and presented lower electron density, whereas the outer ones were thinner and highly electron dense. Pores or pore‐like channels were not observed. A thick and acellular region composed of granular material was found under the cuticular layer. Out of this region, the flattened epidermic cells formed an epithelial layer. For the dorsal protuberance region, these cells become prismatic, and similarly to the cuticle, presents significant thickening. These cells presented extended microvilli, as well as a great amount of lamellar rough endoplasmic reticulum. Under this epithelium was observed a concentration of fat body cells, more numerous in the dorsal protuberance region. This study indicated that the dorsal protuberance present in the first segment of L. humile larvae has apparently no secretory function because no pores were found. This fact allowed to conclude that in L. humile larvae the dorsal protuberance would have the function to make it easier for the worker ants to carry them within the colony. Microsc. Res. Tech., 2010. © 2010 Wiley‐Liss, Inc.
Synthesis and antifungal evaluation of novel dicyanoderivatives of rhodanine
Authors: Insuasty Braulio , Insuasty Alberto , Tigreros Alexis , Quiroga Jairo , Abonia Rodrigo , Nogueras Manuel , Cobo Justo , Derita Marcos , Zacchino Susana
Published: December 2010

This work describes the synthesis and antifungal evaluation of 5‐arylidene‐(Z)‐2‐(1,1‐dicyanomethylene)‐1,3‐thiazol‐4‐ones 5 obtained from the reaction of 2‐(1,1‐dicyanomethylene)‐1,3‐thiazol‐4‐one 3 and benzaldehydes 4. The starting material 3 was synthesized by a condensation reaction of rhodanine 1 and malononitrile 2. The structures of the obtained products were established by IR, NMR, mass spectrometry, and elemental analysis. J. Heterocyclic Chem., (2011).
An analytical study of undoped symmetric double gate MOSFET (SDG)
Authors: Singh Ajay Kumar
Published: December 2010

In the present paper, compact analytical models for the threshold voltage, threshold voltage roll‐off and subthreshold swing of undoped symmetrical double‐gate MOSFET have been developed based on analytical solution of two‐dimensional Poisson's equation for potential distribution. The developed models include drain‐induced barrier lowering (DIBL) through theVds‐dependent parameter. The calculated threshold voltage value, obtained from the proposed model, shows a good agreement with the experimental and published results. The simulation results for potential show that the conduction is highly confined to the surfaces. The threshold voltage sensitivity to the thickness is found to be approximately 0.2%. Model prediction indicates that subthreshold slope is not linearly related to DIBL parameter for thick silicon film. The proposed analytical models not only provide useful insight into behavior of symmetrical DG MOSFETs but also serve as the basis for compact modeling. Copyright © 2010 John Wiley & Sons, Ltd.
Oncolytic vesicular stomatitis virus administered by isolated limb perfusion suppresses osteosarcoma growth
Authors: Kubo Tadahiko , Shimose Shoji , Matsuo Toshihiro , Fujimori Jun , Sakaguchi Takemasa , Yamaki Minoru , Shinozaki Katsunori , Woo Savio L.C. , Ochi Mitsuo
Published: December 2010

A significant limitation to oncolytic virotherapy in vivo is the lack of a clinically relevant means of delivering the virus. We evaluated the oncolytic activity of vesicular stomatitis virus (VSV) in human osteosarcoma cells and explored isolated limb perfusion (ILP) as a novel oncolytic virus delivery system to extremity sarcoma in immune‐competent rats. Human and rat osteosarcoma cells transduced with rVSV‐lacZ uniformly expressed β‐gal. VSV was fully capable of replicating its RNA genome in all osteosarcoma cell lines, and efficiently killed them in time‐ and dose‐dependent manners, whereas normal bone marrow stromal cells were refractory to the virus. VSV delivered by ILP inhibited growth of osteosarcoma xenografts more potently than that injected intravenously and intratumorally in the hind limb of immune‐competent rats. Histopathological sections of tumor lesions treated by ILP‐delivered VSV showed positive for VSV‐G protein. There were no VSV‐G expressions in perfused leg muscle, nonperfused leg muscle, brain, lung, and liver in VSV‐treated rats. Our findings show efficient VSV gene expression and replication in osteosarcoma cells, suggesting that osteosarcoma may be a promising target for oncolytic virotherapy with VSV. Furthermore, we firstly showed that ILP of VSV against extremity sarcoma caused antitumor activity. © 2010 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 29:795–800, 2011
Extending limits of resection for metastatic colorectal cancer: Risk benefit ratio
Authors: Yang Anthony D. , Brouquet Antoine , Vauthey Jean Nicolas
Published: December 2010

Improvements in treatment strategies and a better knowledge of tumor biology have contributed to an increase in the number of patients with colorectal liver metastases (CLM) who are candidate for surgery. These progresses are on going and the introduction of effective systemic therapy agents contributes further to the increase in the resectability of patients with advanced CLM. J. Surg. Oncol. 2010;102:996–1001. © 2010 Wiley‐Liss, Inc.