bluuebunny/crossref_metadata_2025_split huggingface dataset:
Complement C3a and C5a modulate osteoclast formation and inflammatory response of osteoblasts in synergism with IL‐1β
Authors: Ignatius Anita , Schoengraf Philipp , Kreja Ludwika , Liedert Astrid , Recknagel Stefan , Kandert Sebastian , Brenner Rolf E. , Schneider Marion , Lambris John D. , Huber‐Lang Markus 
Published: May 2011

AbstractThere is a tight interaction of the bone and the immune system. However, little is known about the relevance of the complement system, an important part of innate immunity and a crucial trigger for inflammation. The aim of this study was, therefore, to investigate the presence and function of complement in bone cells including osteoblasts, mesenchymal stem cells (MSC), and osteoclasts. qRT‐PCR and immunostaining revealed that the central complement receptors C3aR and C5aR, complement C3 and C5, and membrane‐bound regulatory proteins CD46, CD55, and CD59 were expressed in human MSC, osteoblasts, and osteoclasts. Furthermore, osteoblasts and particularly osteoclasts were able to activate complement by cleaving C5 to its active form C5a as measured by ELISA. Both C3a and C5a alone were unable to trigger the release of inflammatory cytokines interleukin (IL)‐6 and IL‐8 from osteoblasts. However, co‐stimulation with the pro‐inflammatory cytokine IL‐1β significantly induced IL‐6 and IL‐8 expression as well as the expression of receptor activator of nuclear factor‐kappaB ligand (RANKL) and osteoprotegerin (OPG) indicating that complement may modulate the inflammatory response of osteoblastic cells in a pro‐inflammatory environment as well as osteoblast–osteoclast interaction. While C3a and C5a did not affect osteogenic differentiation, osteoclastogenesis was significantly induced even in the absence of RANKL and macrophage‐colony stimulating factor (M‐CSF) suggesting that complement could directly regulate osteoclast formation. It can therefore be proposed that complement may enhance the inflammatory response of osteoblasts and increase osteoclast formation, particularly in a pro‐inflammatory environment, for example, during bone healing or in inflammatory bone disorders. J. Cell. Biochem. 112: 2594–2605, 2011. © 2011 Wiley‐Liss, Inc.
Tumor necrosis factor‐α treatment of HepG2 cells mobilizes a cytoplasmic pool of ERp57/1,25D3‐MARRS to the nucleus
Authors: Grindel Brian J. , Rohe Benjamin , Safford Susan E. , Bennett Joseph J. , Farach‐Carson Mary C. 
Published: May 2011

AbstractERp57/PDIA3/1,25‐MARRS has diverse functions and multiple cellular locations in various cell types. While classically described as an endoplasmic reticulum (ER) resident protein, ERp57 has a nuclear location sequence (NLS) and can enter the nucleus from the cytosol to alter transcription of target genes. Dysregulation and variable expression of ERp57 is associated with a variety of cancers including hepatocellular carcinoma (HCC). We investigated the dynamic mobility of ERp57 in an HCC cell line, HepG2, to better understand the movement and function of the non‐ER resident pool of ERp57. Subcellular fractionation indicated ERp57 is highly expressed in the ER with a smaller cytoplasmic pool in HepG2 cells. Utilizing an ERp57 green fluorescent protein fusion construct created with and without a secretory signal sequence, we found that cytoplasmic ERp57 translocated to the nucleus within 15 min after tumor necrosis factor‐α (TNF‐α) treatment. Protein kinase C activators including 1,25‐dihydroxyvitamin D3 and phorbol myristate acetate did not trigger nuclear translocation of ERp57, indicating translocation is PKC independent. To determine if an interaction between the rel homology binding domain in ERp57 and the nuclear factor‐κB subunit, p65, occurred after TNF‐α treatment and could account for nuclear movement, co‐immunoprecipitation was performed under control and conditions that stabilized labile disulfide bonds. No support for a functional interaction between p65 and ERp57 after TNF‐α treatment was found in either case. Immunostaining for both ERp57‐GFP and p65 after TNF‐α treatment indicated that nuclear translocation of these two proteins occurs independently in HepG2 cells. J. Cell. Biochem. 112: 2606–2615, 2011. © 2011 Wiley‐Liss, Inc.
Effects of nonylphenol on the production of progesterone on the rats granulosa cells
Authors: Yu Po‐Ling , Lin Han‐Wei , Wang Shyi‐Wu , Wang Paulus S. 
Published: May 2011

AbstractWe investigated the effects of nonylphenol (NP) on release of progesterone (PG) by granulosa cells (GCs) of rats in vitro and in vivo. First, GCs were treated with different doses of NP for 2–24 h alone or with human chorionic gonadotropin (hCG). Maximal PG secretion at 8 h noted, GCs were treated for 2 h with hCG, 8‐bromo‐adenosine 3′:5′‐cyclic monophosphate (8‐Br‐cAMP), forskolin, A23187, nifedipine, and pregnelonone to evaluate the NP effects on PG steroidogenesis. Results indicated that all of chemicals except nifedipine stimulated the PG release compared to vehicle, but the stimulatory effects could not be enhanced by different doses of NP. Second, GCs were isolated to react with hCG, 8‐Br‐cAMP and PD98059 after the immature female rats gavaged with different doses of NP (ONP) for 7 days. PG released significantly when rats treated with oral NP 100 compared to 0 µg/kg/day. Third, GCs collected from the female offspring of mother rats which gavaged with NP 100 µg/kg/day for 21 days during pregnancy (MONP) reacted with different doses of chemicals. The results showed that PG release in the presence of chemicals was significantly higher in ONP and MONP groups; however, this stimulation was not noted by dose‐dependent. The plasma concentration of PG was higher in ONP (100 µg/kg/day) and the offspring of MONP groups. The steroidogenic acute regulatory (StAR) protein expressed higher in all three groups by Western blotting. This study results indicated that low dose of NP stimulated PG release in rat GCs by activation of StAR protein. J. Cell. Biochem. 112: 2627–2636, 2011. © 2011 Wiley‐Liss, Inc.
C‐kit mutations and PKC crosstalks: PKC translocates to nucleous only in cells HMC560,816
Authors: Tobío Araceli , Alfonso Amparo , Botana Luis M. 
Published: May 2011

AbstractThe human mast cell lines HMC‐1560 and HMC‐1560,816 were used to study histamine release, Ca2+ signaling and protein kinase C (PKC) localization and expression, with phorbol 12‐myristate 13‐acetate (PMA). Both sublines carry activating mutations in the proto‐oncogene of c‐kit that cause autophosphorylation and permanent c‐kit tyrosine kinase activation. Both have the Gly‐560 → Val mutation but only the second carries the Asp‐816 → Val mutation. In this study, it was observed that the stimulation of PKC has different effects in HMC‐1560 and HMC‐1560,816 and this would be related to the difference in activating mutations in both mast cell lines. PKC activation increases ionomycin‐induced histamine release in HMC‐1560. This article demonstrates an opposite histamine response in HMC‐1560,816 cells, even though classical PKCs are the family of isozymes responsible for this effect in both cellular lines. Furthermore, it can be observed that upon cell stimulation with PMA, primarily cytosolic PKC translocates to the nucleous in HMC‐1560,816 cells, but not in HMC‐1560 cell line. J. Cell. Biochem. 112: 2637–2651, 2011. © 2011 Wiley‐Liss, Inc.
Computer simulation of trifluoromethane properties with ab initio force field
Authors: Chung Yi‐Hsing , Li Arvin Huang‐Te , Chao Sheng D. 
Published: May 2011

AbstractIntermolecular interaction potentials of the trifluoromethane dimer in 15 orientations have been calculated using the Hartree‐Fock (HF) self‐consistent theory and the second‐order Møller‐Plesset (MP2) perturbation theory. Single point energies at important geometries were also calibrated by the coupled cluster with single and double and perturbative triple excitation [CCSD(T)] calculations. We have employed Pople's medium size basis sets [up to 6‐311++G(3df,3pd)] and Dunning's correlation consistent basis sets (up to aug‐cc‐pVQZ). Basis set limit potential values were obtained through well‐studied extrapolation methods. The calculated MP2 potential data were employed to parameterize a 5‐site force field for molecular simulations. We performed molecular dynamics simulations using the constructed ab initio force field and compared the simulation results with experiments. Quantitative agreements for the atom‐wise radial distribution functions and the self‐diffusion coefficients over a wide range of experimental conditions can be obtained, thus validating the ab initio force field without using experimental data a priori. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings
Authors: Foroutan‐Nejad Cina , Shahbazian Shant , Feixas Ferran , Rashidi‐Ranjbar Parviz , Solà Miquel 
Published: May 2011

AbstractA model based on classical electrodynamics is used to measure the strength of ring currents of different molecular orbitals, i.e., σ‐ and π‐orbitals, and characteristics of ring current loops, i.e., ring current radii and height of current loops above/below the ring planes, among a number of organic as well as inorganic molecules. For the π‐current, the present model represents an improvement of previous approaches to determine ring current intensity. It is proven that the present model is more precise than previous models as they could not explain presence of the minimum in the plot of NICSπzzversus distance close to the ring plane. Variations in the charge of molecules and the types of constituent atoms of each species affect the ring current radii of both σ‐ and π‐current loops as well as the height of π‐current loops above/below the ring plane. It is suggested that variation in the distribution of the one‐electron density in different systems is the main source of differences of the ring current characteristics. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Application of a ligand‐based theoretical approach to derive conversion paths and ligand conformations in CYP11B2‐mediated aldosterone formation
Authors: Roumen Luc , Van Hoof Bram , Pieterse Koen , Hilbers Peter A.J. , Custers Erica M.G. , Plate Ralf , De Gooyer Marcel , Beugels Ilona P.E. , Emmen Judith M.A. , Leysen Dirk , Smits Jos F.M. , Ottenheijm Harry C.J. , Hermans J.J. Rob 
Published: May 2011

AbstractThe biosynthesis of the mineralocorticoid hormone aldosterone involves a multistep hydroxylation of 11‐deoxycorticosterone at the 11‐ and 18‐positions, resulting in the formation of corticosterone and 18‐hydroxycorticosterone, the final precursor of aldosterone. Two members of the cytochrome P450 11B family, CYP11B1 and CYP11B2, are known to catalyze these 11‐ and 18‐hydroxylations, however, only CYP11B2 can oxidize 18‐hydroxycorticosterone to aldosterone. It is unknown what sequence of hydroxylations leads to the formation of 18‐hydroxycorticosterone. In this study we have investigated which of the possible conversion paths towards formation of 18‐hydroxycorticosterone and aldosterone are most likely from the ligand perspective. Therefore, we combined quantum mechanical investigations on the steroid conformations of 11‐deoxycorticosterone and its ensuing reaction intermediates with Fukui indices calculations to predict the reactivity of their carbon atoms for an attack by the iron‐oxygen species. Both F− and F0 were calculated to account for different mechanisms of substrate conversion. We show which particular initial conformations of 11‐deoxycorticosterone and which conversion paths are likely to result in the successful synthesis of aldosterone, and thereby may be representative for the mechanism of aldosterone biosynthesis by CYP11B2. Moreover, we found that the most likely path for aldosterone synthesis coincides with the substrate conformation proposed in an earlier publication (Ref.2). To summarize, we show that on a theoretical and strictly ligand‐directed basis only a limited number of reaction paths in the conversion of 11‐deoxycorticosterone to aldosterone is possible. Despite its theoretical nature, this knowledge may help to understand the catalytic function of CYP11B1 and CYP11B2. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Point atomic multipole moments for simulation of electrostatic potential and field in all‐siliceous zeolites
Authors: Larin Alexander V. 
Published: May 2011

AbstractCalibration method of atomic multipole moments (AMMs) is presented with respect to geometries of all‐siliceous zeolite models obtained with X‐ray diffraction (XRD) methods. Mulliken atomic charges and AMMs are calculated for all‐siliceous types possessing small size elementary unit cells at the hybrid density functional theory (DFT) (B3LYP) and general gradient approximation (GGA) Perdew‐Burke‐Ernzerhof (PBE) levels and then used to fit the dependences versus geometry variables for the Mulliken charges and versus special coordinate for the AMMs. Fitted and exact charges and AMMs are used to compute electrostatic potential (EP) and electric field (EF) for all‐siliceous zeolites with CRYSTAL. A possibility of application of the point AMMs to quantum mechanical/molecular mechanics computations or classic simulation of physical adsorption is evaluated. The considered models expand over wide range of structural parameters and could be applied even to amorphous all‐siliceous systems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Alkaline hydrolysis of ethylene phosphate: An ab initio study by supermolecule model and polarizable continuum approach
Authors: Xia Futing , Zhu Hua 
Published: May 2011

AbstractThe alkaline hydrolysis reaction of ethylene phosphate (EP) has been investigated using a supermolecule model, in which several explicit water molecules are included. The structures and single‐point energies for all of the stationary points are calculated in the gas phase and in solution at the B3LYP/6‐31++G(df,p) and MP2/6‐311++G(df,2p) levels. The effect of water bulk solvent is introduced by the polarizable continuum model (PCM). Water attack and hydroxide attack pathways are taken into account for the alkaline hydrolysis of EP. An associative mechanism is observed for both of the two pathways with a kinetically insignificant intermediate. The water attack pathway involves a water molecule attacking and a proton transfer from the attacking water to the hydroxide in the first step, followed by an endocyclic bond cleavage to the leaving group. While in the first step of the hydroxide attack pathway the nucleophile is the hydroxide anion. The calculated barriers in aqueous solution for the water attack and hydroxide attack pathways are all about 22 kcal/mol. The excellent agreement between the calculated and observed values demonstrates that both of the two pathways are possible for the alkaline hydrolysis of EP. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Molecular mechanical study of halogen bonding in drug discovery
Authors: Ibrahim Mahmoud A. A. 
Published: May 2011

AbstractA halogen bond is a noncovalent bond between a halogen atom (X) and a Lewis base (Y). This type of bond is attributed to the anisotropic distribution of the charge density on the halogen atom, resulting in the formation of a positive cap (called the σ‐hole) centered on the A–X axis. The current research is the first reported molecular mechanical study of halogen bonding, the positive region centered on the halogen atom was represented by an extra‐point (EP) of charge. The correlation between the X–EP distance and the X…Y bond length was explored to determine the optimal position of the EP. A test set of 27 halogen‐containing molecules complexed to various Lewis bases was studied using molecular mechanical potentials. The molecular mechanical minimized halogen bond lengths and binding energies were in good agreement with the corresponding quantum mechanical values. The EP inclusion on the halogen atom resulted in an improvement in the accuracy of the electrostatic‐potential derived charges. The solvation free energies of halobenzene molecules relative to benzene were calculated with and without EP inclusion to assess the accuracy of the developed approach. Molecular mechanical study of halo derivatives of benzotriazole complexed to cyclin‐dependent protein kinase 2 (CDK2) was performed, and MM‐PB(GB)SA binding energies were calculated as a case study in finding potent halogenated inhibitors that can serve as antitumor drugs. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Synthesis of novel 6,7‐dihydro‐5H‐pyrimido[4,5‐e][1,4]diazepin‐8(9H)‐ones
Authors: Xiang Jinbao , Hu Xiaowei , Dang Qun , Bai Xu 
Published: May 2011

AbstractA new method was developed for the synthesis of 6,7‐dihydro‐5H‐pyrimido[4,5‐e][1,4]diazepin‐8(9H)‐one derivatives. The key to construct the pyrimido[4,5‐e][1,4]diazepine core is the intramolecular amidation of N‐((4‐amino‐6‐chloropyrimidin‐5‐yl)methyl)‐substituted amino acid esters. This methodology was validated through the preparation of 13 representative 6,7‐dihydro‐5H‐pyrimido[4,5‐e][1,4]diazepin‐8(9H)‐ones in moderate to good yields. J. Heterocyclic Chem., (2011).
Development of the excretory system in the polyplacophoran mollusc,Lepidochitona corrugata: The protonephridium
Authors: Baeumler Natalie , Haszprunar Gerhard , Ruthensteiner Bernhard 
Published: May 2011

AbstractA single pair of protonephridia is the typical larval excretory organ of molluscs. Their presence in postlarval developmental stages was discovered only recently. We found that the protonephridia of the polyplacophoran mollusc,Lepidochitona corrugata, achieve their most elaborate differentiation and become largest during the postlarval period. This study describes the protonephridia ofL. corrugatausing light and electron microscopy and interactive three‐dimensional visualization. We focus on the postlarval developmental period, in which the protonephridia consist of three parts: the terminal part with the ultrafiltration sites at the distal end, the voluminous protonephridial kidney, and the efferent nephroduct leading to the nephropore. The ultrafiltration sites show filtration slits between regularly arranged thin pedicles. The ciliary flame originates from both the terminal cell and the duct cells of the terminal portion. The efferent duct also shows ciliation. The most conspicuous structures, the protonephridial kidneys, are voluminous swellings composed of reabsorptive cells (“nephrocytes”). These cells exhibit strong vacuolization and an infolding system increasing the basal surface. The protonephridial kidneys, previously not reported at such a level of organization in molluscs, strikingly resemble (metanephridial) kidneys of adult molluscan excretory systems. J. Morphol., 2011. © 2011 Wiley‐Liss, Inc.
Morphological variation of the palatal organ and chewing pad of catostomidae (Teleostei: Cypriniformes)
Authors: Doosey Michael H. , Bart Henry L. 
Published: May 2011

AbstractWe studied the morphology and shape variation of the palatal organ and chewing pad of sucker fishes, family Catostomidae. The palatal organ is a muscularized structure that forms a large mass on the roof of the posterior part of the buccopharyngeal cavity in cypriniform fishes. It functions in coordination with the branchial arches to separate food items from inorganic debris during feeding. The palatal organ exhibits considerable variability in morphology among catostomids. It is shorter, narrower, and thinner in species of the subfamily Cycleptinae (e.g., Cycleptus elongatus) than in other catostomid subfamilies. The thickest and widest palatal organ is seen in species of the subfamily Ictiobinae (e.g., Ictiobus cyprinellus). The shape and size of the palatal organ generally varies between these extremes in species of subfamily Catostominae (e.g., Catostomus and Moxostoma species). Principal components analysis and analysis of variance has differentiated means of various palatal organ measurements for each monophyletic subfamily and tribe of Catostomidae with statistical significance. These results corroborate previously established typological classification of catostomids based on pharyngeal tooth count, pharyngeal tooth morphology, and diet. A keratinized chewing pad forms on the posterior surface of the palatal organ in catostomids or on a skeletal process in cyprinids and serves as an occlusion surface for pharyngeal teeth. The chewing pad is lunate in catostomids and generally ovoid in cyprinids. It is absent from the species of loaches (e.g., botiids, cobitids, and nemacheilids) and gyrinocheilids examined. A synonymy of terms used in the past to describe the palatal organ and chewing pad of Cypriniformes is provided. J. Morphol., 2011. © 2011 Wiley‐Liss, Inc.
Oropharyngeal morphology in the basal tortoise Manouria emys emys with comments on form and function of the testudinid tongue
Authors: Heiss Egon , Natchev Nikolay , Schwaha Thomas , Salaberger Dietmar , Lemell Patrick , Beisser Christian , Weisgram Josef 
Published: May 2011

AbstractIn tetrapods, the ability to ingest food on land is based on certain morphological features of the oropharynx in general and the feeding apparatus in particular. Recent paleoecological studies imply that terrestrial feeding has evolved secondarily in turtles, so they had to meet the morphological oropharyngeal requirements independently to other amniotes. This study is designed to improve our limited knowledge about the oropharyngeal morphology of tortoises by analyzing in detail the oropharynx in Manouria emys emys. Special emphasis is placed on the form and function of the tongue. Even if Manouria is considered a basal member of the only terrestrial turtle clade and was hypothesized to have retained some features reflecting an aquatic ancestry, Manouria shows oropharyngeal characteristics found in more derived testudinids. Accordingly, the oropharyngeal cavity in Manouria is richly structured and the glands are large and complexly organized. The tongue is large and fleshy and bears numerous slender papillae lacking lingual muscles. The hyolingual skeleton is mainly cartilaginous, and the enlarged anterior elements support the tongue and provide insertion sides for the well‐developed lingual muscles, which show striking differences to other reptiles. We conclude that the oropharyngeal design in Manouria differs clearly from semiaquatic and aquatic turtles, as well as from other reptilian sauropsids. J. Morphol., 2011. © 2011 Wiley‐Liss, Inc.