bluuebunny/crossref_metadata_2025_split huggingface dataset:
Towards a Crystalline Product Quality Prediction Method by Combining Process Modeling and Molecular Simulations
Authors: ter Horst J. H. , Kramer H. J. M. , Jansens P. J. 
Published: January 2006

AbstractIt is shown for the first time that a combination of molecular simulations and process modeling can be used to predict crystalline product quality aspects such as the polymorphic fraction and crystal size distribution. Using molecular simulations the interfacial energy of 3D nuclei and the step free energy of 2D nuclei on crystal surfaces of different polymorphs are determined. These result in the nucleation and growth behavior of the polymorphs as a function of the supersaturation. The supersaturation development during polymorph crystallizations can be accounted for using dynamic process modeling. Furthermore, this study clearly demonstrates that a deeper understanding of polymorph crystallization can be obtained by combining research on a molecular scale with that on a process scale. Molecular simulations show, for instance, that there is no simple relationship between experimental solubility and apparent interfacial energy of the polymorphs.
Synthesis, Structure and Stability of New PtII–Bis(N‐Heterocyclic Carbene) Complexes
Authors: Ahrens Sebastian , Herdtweck Eberhardt , Goutal Sigrid , Strassner Thomas 
Published: January 2006

AbstractThe use of metal acetates has allowed the synthesis of NHC complexes without isolation of the free carbene. This route is very useful in cases where the metal acetates are readily available and has been used, for example, for the synthesis of bis(N‐heterocyclic carbene) complexes of palladium(II). In the case of platinum, however, the corresponding acetate is not commercially available and is difficult to synthesize. Previously published syntheses require either an external base (e.g. NaOAc or KOtBu) or a transmetalation step. Here we present a new general synthetic pathway for platinum–bis(carbene) complexes using platinum(II) acetylacetonate as a commercially available metal precursor. Aromatic substituents greatly enhance the stability of the metal complexes against acidic media. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
The Paternò–Büchi Reaction of 1,3‐Dimethyluracil and 1,3‐Dimethylthymine with 4,4′‐Disubstituted Benzophenones
Authors: Song Qin‐Hua , Zhai Bao‐Chang , Hei Xiao‐Ming , Guo Qiang‐Xiang 
Published: January 2006

AbstractThe photochemical [2+2] cycloadditions (the Paternò–Büchi reaction) of 1,3‐dimethylthymine (DMT) or 1,3‐dimethyluracil (DMU) with benzophenone and its six 4,4′‐disubstituted derivatives (BPs) generate two series of regioisomeric oxetanes, the head‐to‐head (hh) oxetanes 2 or 4 and the head‐to‐tail (ht) oxetanes 3 or 5. The PB reactions reveal notable substituent effects on their regioselectivity, photochemical efficiency as well as their stability and the mode of ring‐opening. The regioselectivity and the photochemical efficiency correlate clearly with the electronic properties of the substituents of the BPs, that is, the BPs with electron‐withdrawing groups (EWGs) give more efficient PB reactions with a lower proportion of the hh oxetane and less efficient PB reactions with a higher proportion of the hh oxetane for BPs with electron‐donating groups (EDGs). The oxetanes from DMT, 2 and 3, are more stable than the corresponding oxetanes from DMU, 4 and 5. The oxetanes from the BPs with EWGs are more stable than the corresponding oxetanes formed from the BPs with EDGs. The ring‐opening modes of the oxetanes are also dependent on the DMT/DMU and BPs in the presence of acid.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Cover Picture: Ruthenium‐Catalyzed Propargylation of Aromatic Compounds with Propargylic Alcohols (Eur. J. Org. Chem. 4/2006)
Authors: Inada Youichi , Yoshikawa Masato , Milton Marilyn Daisy , Nishibayashi Yoshiaki , Uemura Sakae 
Published: January 2006

AbstractThe cover picture shows that thiolate‐bridged diruthenium complexes promote intermolecular and intramolecular propargylation of aromatic compounds with propargylic alcohols to give the corresponding propargylated aromatic compounds in high yields with complete selectivity. The reaction is considered to be an electrophilic substitution of the aromatic compounds by the ruthenium‐stabilized propargyl cation. Details are described in the article by Y. Nishibayashi et al. on p. 881 ff.
Three‐way translocation involves MLL, MLLT3, and a novel cell cycle control gene, FLJ10374, in the pathogenesis of acute myeloid leukemia with t(9;11;19)(p22;q23;p13.3)
Authors: Vieira Luís , Sousa Ana C. , Matos Paulo , Marques Bárbara , Alaiz Helena , Ribeiro Maria J. , Braga Paula , da Silva Maria G. , Jordan Peter 
Published: January 2006

AbstractThe MLL gene, at 11q23, undergoes chromosomal translocation with a large number of partner genes in both acute lymphoblastic and acute myeloid leukemia (AML). We report a novel t(9;11;19)(p22;q23;p13.3) disrupting MLL in an infant AML patient. The 5′ end of MLL fused to chromosome 9 sequences on the der(11), whereas the 3′ end was translocated to chromosome 19. We developed long‐distance inverse–polymerase chain reaction assays to investigate the localization of the breakpoints on der(11) and der(19). We found that intron 5 of MLL was fused to intron 5 of MLLT3 at the der(11) genomic breakpoint, resulting in a novel in‐frame MLL exon 5–MLLT3 exon 6 fusion transcript. On the der(19), a novel gene annotated as FLJ10374 was disrupted by the breakpoint. Using reverse transcription–polymerase chain reaction analysis, we showed that FLJ10374 is ubiquitously expressed in human cells. Transfection of the FLJ10374 protein in different cell lines revealed that it localized exclusively to the nucleus. In serum‐starved NIH‐3T3 cells, the expression of FLJ10374 decreased the rate of the G1‐to‐S transition of the cell cycle, whereas the suppression of FLJ10374 through short interfering RNA increased cell proliferation. These results indicate that FLJ10374 negatively regulates cell cycle progression and proliferation. Thus, a single chromosomal rearrangement resulting in formation of the MLL–MLLT3 fusion gene and haplo‐insufficiency of FLJ10374 may have cooperated to promote leukemogenesis in AML with t(9;11;19). © 2006 Wiley‐Liss, Inc.
Synthesis of new benzo[h]‐ and benzo[f]chromeno[2,3‐b]‐pyridine‐5‐ones
Authors: Abdel‐Rahman Abdel‐Rahman H. , Girges Margret M. , El‐Ahl Abdel‐Aziz S. , Sallam Lamyaa M. 
Published: January 2006

AbstractA number of new benzo[h]‐ and benzo[f]chromeno[2,3‐b] pyridine‐5‐ones derivatives were synthesized from benzo[h]‐ and benzo[f]‐chromone‐carbonitriles and amino‐benzo[h]‐ and benzo[f]chromone‐carbaldehydes. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:2–7, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20152
Condensation products of 1‐aryl‐4‐carboxy‐ 2‐ pyrrolidinones with o‐diaminoarenes, o‐aminophenol, and their structural studies
Authors: Mickevicius Marius , Beresnevicius Zigmuntas Jonas , Mickevicius Vytautas , Mikulskiene Gema 
Published: January 2006

AbstractA series of 2‐substituted benzimidazoles, benzoxazoles were synthesized by the condensation reactions of 1‐aryl‐4‐carboxy‐2‐pyrrolidinones and aromatic ortho‐diamines or ortho‐aminophenol. Alkylation of benzimidazoles with iodoalkanes led to 1‐aryl‐4‐(1‐alkyl‐1H‐benzimidazol‐2‐yl)‐2‐pyrrolidin‐ ones or 1,3‐dialkylbenzimidazolium iodides. N‐Subs‐ tituted γ‐amino acids were prepared by the hydrolysis of 1‐aryl‐4‐(1H‐benzimidazol‐2‐yl)‐2‐pyrrolidinones in sodium hydroxide solution, followed by treatment with acetic acid. The structure of the synthesized pro‐ ducts was investigated using IR and 1H, 13C NMR spectra, MM2 molecular mechanics, and AM1 semi‐ empirical quantum mechanical methods. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:47–56, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20171
Synthesis of substituted pyrroles in the glaser reaction
Authors: Vizer S. A. , Yerzhanov K. B. , Dembitsky V. M. 
Published: January 2006

AbstractThe substituted pyrroles and dipyrroles along with diacetylenes and cumulenes have been synthesized in high yields using a new synthetic method under mild reaction conditions using the Glaser coupling reaction. Although diacetylenes are formed from 2‐propargyl‐1,3‐dicarbonyl compounds having electron‐donors substituents such as Ph or OEt, only polyfunctional substituted cumulenes are formed from those compounds under the modified conditions. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:66–73, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20184
Accumulation of hydrogen peroxide is an early and crucial step for paclitaxel‐induced cancer cell death both in vitro and in vivo
Authors: Alexandre Jérôme , Batteux Frédéric , Nicco Carole , Chéreau Christiane , Laurent Alexis , Guillevin Loïc , Weill Bernard , Goldwasser François 
Published: January 2006

AbstractIntracellular events following paclitaxel binding to microtubules that lead to cell death remain poorly understood. Because reactive oxygen species (ROS) are involved in the cytotoxicity of anticancer agents acting through independent molecular targets, we explored the role of ROS in paclitaxel cytotoxicity. Within 15 min after in vitro exposure of A549 human lung cancer cells to paclitaxel, a concentration‐dependent intracellular increase in O°2− and H2O2 levels was detected by spectrofluorometry. Addition of N‐acetylcysteine (NAC) or glutathione, two H2O2 scavenger, induced a 4‐fold increase in paclitaxel IC50. Delaying NAC co‐incubation by 4 hr, resulted in a 3‐fold reduction in cell protection. The glutathione synthesis inhibitor, buthionine sulfoximine significantly increased paclitaxel cytotoxicity and H2O2 accumulation, but did not modify O°2− levels. Co‐incubation with diphenylene iodonium suggested that paclitaxel induced‐O°2− production was in part associated with increased activity of cytoplasmic NADPH oxidase. Concomitant treatment with inhibitors of caspases 3 and 8 increased cell survival but did not prevent the early accumulation of H2O2. To evaluate the role of ROS in paclitaxel antitumoral activity, mice were injected with LLC1 lung cancer cells and treated with paclitaxel i.p. and/or NAC. The antitumoral activity of paclitaxel in mice was abolished by NAC. In conclusion, the accumulation of H2O2 is an early and crucial step for paclitaxel‐induced cancer cell death before the commitment of the cells into apoptosis. These results suggest that ROS participate in vitro and in vivo to paclitaxel cytotoxicity. © 2006 Wiley‐Liss, Inc.
MMP‐2 mediates ethanol‐induced invasion of mammary epithelial cells over‐expressing ErbB2
Authors: Ke Zunji , Lin Hong , Fan Zhiqin , Cai Tian‐Quan , Kaplan Rebecca A. , Ma Cuiling , Bower Kimberly A. , Shi Xianglin , Luo Jia 
Published: January 2006

AbstractEthanol is a tumor promoter and may enhance the metastasis of breast cancer. We have previously demonstrated that over‐expression of ErbB2 promoted ethanol‐mediated invasion of mammary epithelial cells and breast cancer cells. However, the underlying cellular/molecular mechanisms remain unknown. By gelatin zymography, we showed that over‐expression of ErbB2 increased the production of matrix metalloproteinase‐2 (MMP‐2) and MMP‐9 in human mammary epithelial cells (HB2). Transient or stable transfection of ErbB2 cDNA to HB2 cells upregulated the transcripts and the activity of the MMP‐2/‐9 gene promoter; the upregulation of MMP‐2/‐9 expression was mediated by p38 mitogen‐activated protein kinase (p38 MAPK) and phosphatidylinositol 3‐kinase (PI3K). Although ethanol, at physiologically relevant concentrations (100–400 mg/dl), did not affect the production of MMP‐2/‐9, it activated MMP‐2 in HB2 cells over‐expressing ErbB2 (HB2ErbB2), but not HB2 cells; it enhanced the cleavage of proform MMP‐2 (72 kDa) to an active form (62 kDa). The activation was dependent on c‐jun N‐terminal kinases (JNKs) and reactive oxygen species (ROS). On the other hand, ethanol affected neither the expression nor the activation of MMP‐9. Selective inhibitors of MMP‐2 (SB‐3CT and OA‐Hy) and antioxidants significantly inhibited ethanol‐stimulated invasion of HB2ErbB2 cells. Furthermore, knocking down MMP‐2 by small interference RNA also induced a partial blockage on ethanol‐promoted invasion of HB2ErbB2 cells. Thus, ethanol‐stimulated invasion of cells over‐expressing ErbB2 was mediated, at least partially, by MMP‐2 activation. © 2006 Wiley‐Liss, Inc.
Plasma levels of receptor activator of nuclear factor‐κB ligand and osteoprotegerin in patients with neuroblastoma
Authors: Granchi Donatella , Garaventa Alberto , Amato Ilaria , Paolucci Paolo , Baldini Nicola 
Published: January 2006

AbstractEarlier reports showed that the balance between receptor activator of nuclear factor‐κB ligand (RANKL) and its decoy‐receptor osteoprotegerin (OPG) plays an important role in the pathogenesis of metastatic osteolysis induced by neuroblastoma cells. In this study, we investigated whether circulating levels of OPG, RANKL and their ratio were associated to the presence of osteolytic lesions in advanced neuroblastoma, as well as whether they provided additional information on the severity and prognosis of the disease. Plasma levels of RANKL and OPG were measured in 54 newly diagnosed neuroblastomas; 27 of them showed metastatic disease (stage IV), including 19 bone dissemination. Thirty‐five children who were admitted to the pediatric department for minor surgical problems served as control group. OPG was significantly lower in all patients compared with controls, while RANKL levels were significantly increased in advanced neuroblastoma. OPG‐to‐RANKL ratio decreased in stage‐IV patients, and particularly in those who had bone metastases. The diagnostic accuracy of the OPG‐to‐RANKL ratio in discriminating the presence of osteolytic lesions was not confirmed statistically. OPG correlated significantly with other prognostic factors, namely, ferritin and neurone‐specific enolase. In addition, an inverse relationship was found between OPG and event‐free survival, and it was more significant in patients who had bone metastasis. This pilot study confirms that the production of OPG and RANKL is disregulated in neuroblastoma. Although the OPG‐to‐RANKL ratio does not have a predictive value in detecting bone metastasis, the measurement of the previously mentioned markers could be useful in decisions regarding the use of adjuvant therapies. © 2006 Wiley‐Liss, Inc.
Metabolic syndrome as a prognostic factor for breast cancer recurrences
Authors: Pasanisi Patrizia , Berrino Franco , De Petris Michela , Venturelli Elisabetta , Mastroianni Antonio , Panico Salvatore 
Published: January 2006

AbstractSeveral studies have shown that hormonal, metabolic and inflammatory mechanisms may affect breast cancer progression. We tested the prognostic value of metabolic syndrome in 110 postmenopausal breast cancer patients, who participated in a 1‐year dietary intervention study. The risk of adverse events after 5.5 years of follow‐up was examined by Cox' proportional hazard modelling, adjusting for hormone receptor status, stage at diagnosis and serum testosterone level, which were shown to significantly affect prognosis. The adjusted hazard ratio of recurrence for the presence of metabolic syndrome at baseline was 3.0 (95% CI 1.2–7.1). Combining metabolic syndrome and serum testosterone, the adjusted hazard ratio of recurrence among women with metabolic syndrome and testosterone levels higher than 0.40 ng/ml (median value) was 6.7 (95% CI 2.3–19.8) compared with that among women without metabolic syndrome and testosterone levels ≤0.40 ng/ml. The results suggest that metabolic syndrome may be an important prognostic factor for breast cancer. © 2006 Wiley‐Liss, Inc.
A prospective study of dietary salt intake and gastric cancer incidence in a defined Japanese population: The Hisayama study
Authors: Shikata Kentaro , Kiyohara Yutaka , Kubo Michiaki , Yonemoto Koji , Ninomiya Toshiharu , Shirota Tomoko , Tanizaki Yumihiro , Doi Yasufumi , Tanaka Keiichi , Oishi Yoshinori , Matsumoto Takayuki , Iida Mitsuo 
Published: January 2006

AbstractThe results of prospective studies of the association between dietary salt intake and gastric cancer occurrence remain controversial. To examine this issue in a cohort study of a general population, 2,476 subjects aged 40 years or older were stratified into 4 groups according to the amount of daily salt intake: namely, <10.0, 10.0–12.9, 13.0–15.9, and ≥ 16.0 per day and were followed up prospectively for 14 years. During the follow‐up period, 93 subjects developed gastric cancer. The age‐ and sex‐adjusted incidence was significantly higher in the second to fourth groups than in the first group (age‐ and sex‐adjusted hazard ratio [95% confidence interval], 2.42 [1.24–4.71] for the second group; 2.10 [1.03–4.30] for the third group; 2.98 [1.53–5.82] for the fourth group). This association remained substantially unchanged even after adjusting for other confounding factors such as age, sex,Helicobacter pyloriinfection, atrophic gastritis, medical history of peptic ulcer, family history of cancer, body mass index, diabetes, total cholesterol, physical activity, alcohol intake, smoking habit and other dietary factors. In the stratified analysis, a significant salt–cancer association was observed only in subjects who had bothHelicobacter pyloriinfection and atrophic gastritis (age‐ and sex‐adjusted hazard ratio, 2.87 [1.14–7.24]). Our findings suggest that high dietary salt intake is a significant risk factor for gastric cancer; moreover, this association was found to be strong in the presence ofHelicobacter pyloriinfection with atrophic gastritis. © 2006 Wiley‐Liss, Inc.
Statins revert doxorubicin resistance via nitric oxide in malignant mesothelioma
Authors: Riganti Chiara , Orecchia Sara , Pescarmona Gianpiero , Betta Pier Giacomo , Ghigo Dario , Bosia Amalia 
Published: January 2006

AbstractHuman malignant mesothelioma (HMM) is resistant to many anticancer drugs, including doxorubicin. Mevastatin and simvastatin, 2 inhibitors of 3‐hydroxy‐3‐methylglutaryl coenzyme A (HMGCoA) reductase, potentiated the intracellular accumulation and the cytotoxicity of doxorubicin in HMM cells constitutively expressing P‐glycoprotein and multidrug resistance‐associated protein 3. This effect of statins was nitric oxide (NO)‐dependent, since it was reverted by either an NO synthase inhibitor or an NO scavenging system. The NO synthase up‐regulation in HMM and other cells is known to be associated with the activation of the transcription factor NF‐κB: in HMM cells statins increased the NF‐κB translocation into the nucleus, decreased the level of the NF‐κB inhibitor IkBα and increased the phosphorylation/activation of IkB kinase α (IKKα). IKKα is under the negative control exerted by RhoA in its prenylated (active) form: incubation of HMM cells with statins lowered the amount of active RhoA and the level of Rho‐associated kinase activity. All statins' effects were reverted by mevalonic acid, thus suggesting that they were mediated by the inhibition of HMGCoA reductase and were likely to be subsequent to the reduced availability of precursor molecules for RhoA prenylation. Both the Rho kinase inhibitor Y27632 and the RhoA inhibitor toxin B (from Clostridium difficile) mimicked the statins' effects, enhancing doxorubicin accumulation, NO synthesis and IKKα phosphorylation and decreasing the amount of IkBα in HMM cells. Simvastatin, Y27632 and toxin B elicited tyrosine nitration in the P‐glycoprotein, thus providing a likely mechanism by which NO reverts the doxorubicin resistance in HMM cells. © 2006 Wiley‐Liss, Inc.
Dual hydroxyapatite composite with porous and solid parts: Experimental study using canine lumbar interbody fusion model
Authors: Kaito Takashi , Mukai Yoshihiro , Nishikawa Masataka , Ando Wataru , Yoshikawa Hideki , Myoui Akira 
Published: January 2006

AbstractHydroxyapatite (HA) has been evaluated for use in a variety of applications in bone reconstruction surgery because of its high affinity with host bone and biocompatibility. However, because of the difficulty in combining porosity (for bone ingrowth) and strength in HA, it is generally considered inappropriate to use HA for high‐load applications such as spinal interbody fusion. In the present study, we constructed a HA implant for spinal interbody fusion, composed of a dual HA composite (DHC) that combines two HA materials with different porosities: HA with 75% porosity, for bone ingrowth; and HA with 0% porosity, for load bearing. We used a canine lumbar interbody fusion model to evaluate bone conduction of the implant and its efficacy for bony fusion. Six months after the operation, DHC exhibited almost the same efficacy for bony fusion as iliac bone grafts. Moreover, pores of the porous part of the DHC were completely filled with newly formed bone and bone marrow cells. The present findings indicate that DHC is suitable for use as an implant material for spinal interbody fusion as a substitute for iliac bone grafts, which could eliminate the disadvantages associated with autograft harvesting. © 2006 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2006
Effects of sandblasting and electrical discharge machining on porcelain adherence to cast and machined commercially pure titanium
Authors: İnan Özgür , Acar Aslı , Halkacı Selçuk 
Published: January 2006

AbstractThe aim of this study was to determine the effect of sandblasting and electrical discharge machining (EDM) on cast and machined titanium surfaces and titanium–porcelain adhesion. Twenty machined titanium specimens were prepared by manufacturer (groups 1 and 2). Thirty specimens were prepared with autopolymerizing acrylic resin. Twenty of these specimens (groups 3 and 4) were cast with commercially pure titanium and the α‐case layer was removed. For control group (group 5), 10 specimens were cast by using NiCr alloy. Groups 2 and 4 were subjected to EDM while groups 1, 3, and 5 were subjected to sandblasting. Surface examinations were made by using a scanning electron microscope (SEM). A low‐fusing porcelain was fused on the titanium surfaces, whereas NiCr specimens were covered using a conventional porcelain. Titanium–porcelain adhesion was characterized by a 3‐point bending test. Results were analyzed by Kruskal–Wallis and Mann–Whitney U tests. Metal–porcelain interfaces were characterized by SEM. The bond strength of control group was higher than that of the titanium–porcelain system. There was no significant difference between cast and machined titanium groups (p > 0.05). There was no significant difference between EDM and sandblasting processes (p > 0.05). The use of EDM as surface treatment did not improve titanium–porcelain adhesion compared with sandblasting. © 2006 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2006