bluuebunny/crossref_metadata_2025_split huggingface dataset:
Malignant mesothelioma growth inhibition by agents that target the VEGF and VEGF‐C autocrine loops
Authors: Masood Rizwan , Kundra Ajay , Zhu SuTao , Xia Guangbin , Scalia Pierluigi , Smith D. Lynne , Gill Parkash S. 
Published: February 2003

AbstractMalignant mesothelioma (MM) is a locally aggressive tumor that originates from the mesothelial cells of the pleural and sometimes peritoneal surface. Conventional treatments for MM, consisting of chemotherapy or surgery give little survival benefit to patients, who generally die within 1 year of diagnosis. Hence, there is an urgent need for the development of alternative therapies. Vascular endothelial growth factor (VEGF) is an autocrine growth factor for MM. The closely related molecule, VEGF‐C, is also implicated in malignant mesothelioma growth. VEGF‐C and its cognate receptor VEGFR‐3 are co‐expressed in mesothelioma cell lines. A functional VEGF‐C autocrine growth loop was demonstrated in mesothelioma cells by targeting VEGF‐C expression and binding to VEGFR‐3. The ability of novel agents that reduce the levels of VEGF and VEGF‐C to inhibit mesothelioma cell growth in vitro was assessed. Antisense oligonucleotide (ODN) complementary to VEGF that inhibited VEGF and VEGF‐C expression simultaneously specifically inhibited mesothelioma cell growth. Similarly, antibodies to VEGF receptor (VEGFR‐2) and VEGF‐C receptor (VEGFR‐3) were synergistic in inhibiting mesothelioma cell growth. In addition, a diphtheria toxin‐VEGF fusion protein (DT‐VEGF), which is toxic to cells that express VEGF receptors was very effective in inhibiting mesothelioma cell growth in vitro. These results indicate that targeting VEGF and VEGF‐C simultaneously may be an effective therapeutic approach for malignant mesothelioma. © 2003 Wiley‐Liss, Inc.
Comparison of electron density properties in frozen and relaxed electronic distributions
Authors: Alkorta Ibon , Elguero Jose , Espinosa Enrique , Mata Ignasi , Molins Elies 
Published: February 2003

AbstractTwo kinds of electron densities for several small molecules (H2, FH, CH3CH3, CH3NH2, CH3OH, and CH3F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 416–421, 2003
Ab initioquality one‐electron properties of large molecules: Development and testing of molecular tailoring approach
Authors: Babu K. , Gadre Shridhar R. 
Published: February 2003

AbstractThe development of a linear‐scaling method, viz. “molecular tailoring approach” with an emphasis on accurate computation of one‐electron properties of large molecules is reported. This method is based on fragmenting the reference macromolecule into a number of small, overlapping molecules of similar size. The density matrix (DM) of the parent molecule is synthesized from the individual fragment DMs, computed separately at the Hartree–Fock (HF) level, and is used for property evaluation. In effect, this method reduces the O(N3) scaling order within HF theory to ann·O(N′3) one, wherenis the number of fragments andN′, the average number of basis functions in the fragment molecules. An algorithm and a program in FORTRAN 90 have been developed for an automated fragmentation of large molecular systems. One‐electron properties such as the molecular electrostatic potential, molecular electron density along with their topography, as well as the dipole moment are computed using this approach for medium and large test chemical systems of varying nature (tocopherol, a model polypeptide and a silicious zeolite). The results are compared qualitatively and quantitatively with the correspondingactualones for some cases. This method is also extended to obtain MP2 level DMs and electronic properties of large systems and found to be equally successful. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 484–495, 2003
Rational determination of charge distributions for free energy calculations
Authors: Chipot Christophe 
Published: February 2003

AbstractPoint charges derived from RHF/6‐31G* electrostatic potentials are attractive because they tend to exaggerate the polarity of solvated molecules, thereby compensating in an average fashion missing induction effects. In the context of free energy calculations, wherein the molecule is transferred from a polar environment to a nonpolar one, we propose a more rational approach based on a self‐consistent reaction field computation at a higher level of theory, supplemented by an estimation of the corresponding distortion energy to account for the change of polarity of the surroundings. Application of this method to the test cases acetamide, acetic acid, methyl acetate and phenol, using multinanosecond molecular dynamics/“umbrella sampling” simulations, yields consistent hydration free energies in reasonably good agreement with experiment. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 409–415, 2003
Application of the quantum theory of atoms in molecules to selected physico‐chemical and biophysical problems: Focus on correlation with experiment
Authors: Matta Chérif F. 
Published: February 2003

AbstractThis article reviews how the quantum theory of atoms in molecules (QTAIM) can be used to predict experimental physico‐chemical properties of molecules of biologic interest: the amino acids, the polycyclic aromatic hydrocarbons (PAH), and the opiates, for example, morphine and PEO. The predicted experimental properties are as diverse as the partial molar volumes, the free energies of hydration, the second code‐letter in the genetic code, the resonance energies, and the proton spin–spin coupling constants. Recent examples of the utilization of QTAIM to construct excellent statistical models (with squared correlation coefficients (r2) > 0.9) correlating properties of the electron density and of the pair density to experiment are reviewed. Some new results on the solvent effects on electron delocalization are also presented. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 453–462, 2003
Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals
Authors: Grimwood Daniel J. , Bytheway Ian , Jayatilaka Dylan 
Published: February 2003

AbstractThe constrained Hartree–Fock method using experimental X‐ray diffraction data is extended and applied to the case of noncentrosymmetric molecular crystals. A new way to estimate the errors in derived properties as a derivative with respect to added Gaussian noise is also described. Three molecular crystals are examined: ammonia [NH3], urea [CO(NH2)2], and alloxan [(CO)4(NH)2]. The energetic and electrical properties of these molecules in the crystalline state are presented. In all cases, an enhancement of the dipole moment is observed upon application of the experimental constraint. It is found that the phases of the structure factors are robustly determined by the constrained Hartree–Fock model, even in the presence of simulated noise. Plots of the electron density, electrostatic potential, and the electron localization function for the molecules in the crystal are displayed. In general, relative to the Hartree–Fock model, there is a depletion of charge around hydrogen atoms and lone pair regions, and a build‐up of charge within the molecular framework near nuclei, directed along the bonds. The electron localization function plots reveal an increase in the pair density between vicinal hydrogen atoms. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 470–483, 2003
Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I
Authors: Maroulis George 
Published: February 2003

AbstractWe report electric multipole moments and (hyper)polarizabilities for the haloethynes HCCX, X = F, Cl, Br, and I. The molecular properties have been obtained from finite‐field self‐consistent field, Møller–Plesset perturbation theory and coupled cluster calculations with large, carefully optimized basis sets of gaussian‐type functions. The mean dipole (hyper)polarizability and the mean quadrupole polarizability near the Hartree–Fock limit are α/e2aE = 23.74 (HCCF), 37.26 (HCCCl), 43.97 (HCCBr), 56.44 (HCCI), β/e3aE = −73.9 (HCCF), −67.0 (HCCCl), −39.5 (HCCBr), 42.7 (HCCI), γ/e4aE = 4914 (HCCF), 6554 (HCCCl), 9328 (HCCBr), 14949 (HCCI), and C/e2aE = 160.3 (HCCF), 317.1 (HCCCl), 471.2 (HCCBr), 671.2 (HCCI). Electron correlation has a small effect on the dipole polarizability but affects strongly the hyperpolarizability. Agreement with the available experimental data is more or less fair for HCCF, HCCCl, and HCCBr but less satisfactory for HCCI. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 443–452, 2003
Transferable atom equivalent multicentered multipole expansion method
Authors: Whitehead C. E. , Breneman C. M. , Sukumar N. , Ryan M. D. 
Published: February 2003

AbstractThe transferability of atomic and functional group properties is an implicit concept in chemistry. The work presented here describes the use of Transferable Atom Equivalents (TAE) to represent molecular electrostatic potential fields through the use of integrated atomic multipole moments that are associated with each TAE atom type used in the reconstruction. TAE molecular surface distributions of electrostatic potentials are compared with analyticalab initioand empirical (Gasteiger) partial charge reference models for several conformations of test peptides. Surface electrostatic potential distributions computed using TAE multipole representations were found to converge at the octopole level, with incremental improvement observed when hexadecapoles were included. Molecular electrostatic potential fields that were produced using the TAE method were observed to be responsive to conformational changes and to compare well withab initioreference distributions. Generation of TAE atom types and their associated multipoles does not involve fitting to sample electrostatic potential fields, but rather utilizes integrated AIM atomic electron density distributions within representative chemical environments. The RECON program was used for TAE reconstruction. RECON is capable of processing 5000 drug‐sized molecules or 25 proteins per minute per 1.7 GHz P4 Linux processor. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 512–529, 2003
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties
Authors: Proft F. De , Vivas–Reyes R. , Peeters A. , Van Alsenoy C. , Geerlings P. 
Published: February 2003

AbstractAtomic dipole moments, derived within the Hirshfeld partitioning of the molecular electron density, have been studied for compounds of the type HX and ClX, for a series of functional groups X frequently encountered in organic molecules. In the case of the HX compounds, the component of the atomic dipole moment on H along the axis connecting H with the central atom in X is found to be linearly correlated with the electronegativity of X, the hardness of X playing no significant role. In the case of the ClX compounds, the situation is less clear. However, evidence seems to point to the conclusion that for these compounds, also the group hardness plays an important role. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 463–469, 2003
Electron probability distribution in AIM and ELF basins
Authors: Chamorro E. , Fuentealba P. , Savin A. 
Published: February 2003

AbstractThe probabilities of finding a certain number of electrons enclosed in a given volume is calculated and discussed for a series of molecules. Two different methodologies to do the partition of the molecular space in separate volumes are investigated: the Atoms in the Molecules, AIM, topologic analysis of the density, and the topologic analysis of the Electron Localization Function (ELF). The formulas to calculate the probability distribution are reviewed and the way to implement them shortly explained. For a series of molecules, we present how the probability distribution complement the chemical information about the localization of the electrons in certain regions of the space. The calculations show that the probability of findingZelectrons in the AIM atomic basin associated to an atom of atomic numberZis, in general, low, even when the average number of electrons is close toZ. The probability distribution on the ELF basins associated to bonds yields new insight about the nature of the respective bond. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 496–504, 2003
Well‐functioning double‐orifice mitral valve in a young adult
Authors: Karas Spilios , Barbetseas John , Lambrou Spyros , Parissis John , Metzikof Demetrios , Toutouzas Pavlos 
Published: February 2003

AbstractWe report the case of a rare congenital anomaly, a double‐orifice mitral valve, in a 23‐year‐old woman who was asymptomatic and had no history of heart disease. Transthoracic and multiplane transesophageal echocardiography revealed 2 functionally normal orifices of equal size, the least frequent anatomic presentation of this anomaly. We prescribed antibiotic prophylaxis because of the concomitant presence of a mildly stenotic bicuspid aortic valve and recommended annual follow‐up examinations to monitor both lesions for possible progression. © 2003 Wiley Periodicals, Inc. J Clin Ultrasound 31:170–173, 2003
Twin gestation in one horn of a bicornuate uterus
Authors: Narlawar Ranjeet S. , Chavhan Govind B. , Bhatgadde Veena L. , Shah Jeshil R. 
Published: February 2003

AbstractWe report a rare case of twin pregnancy in the same horn of a bicornuate uterus. This patient's uterine malformation was detected for the first time when she experienced abdominal pain at 6 weeks of amenorrhea. Transabdominal and transvaginal sonographic examinations were performed. Both embryos showed cardiac motion on transvaginal sonography. The patient was re‐examined monthly. Her pregnancy ended in spontaneous abortion at 22 weeks. Two live male fetuses were delivered, but they both died immediately after their birth. Sonography, particularly transvaginal sonography, is valuable for early detection of uterine abnormalities that may affect the outcome of pregnancy. © 2003 Wiley Periodicals, Inc. J Clin Ultrasound 31:167–169, 2003
Sonographic diagnosis of Bouveret's syndrome
Authors: Venkatesh Sudhakar Kundapur , Thyagarajan Manigandan Subramaniam , Gujral Ratni Bajaj , Gupta Archana 
Published: February 2003

AbstractA case of Bouveret's syndrome with obstruction of the duodenojejunal flexure diagnosed preoperatively by sonography is presented. A 48‐year‐old man with a history of cholelithiasis presented with colicky pain of 2 days' duration. Real‐time sonography revealed a fluid‐distended stomach and duodenum and a 3.4‐cm bright curvilinear echo with dense shadowing in the duodenojejunal flexure, suggesting a gallstone. In addition, there was pneumobilia and evidence of chronic cholecystitis. The findings were confirmed with CT, which showed a partially calcified gallstone at the duodenojejunal flexure, pneumobilia, and a fistulous communication between the gallbladder and duodenum. At surgery, a large gallstone was found impacted at the duodenojejunal flexure. The stone and gallbladder were successfully removed and the fistula repaired. The sonographic diagnosis of Bouveret's syndrome enabled early surgical intervention. © 2003 Wiley Periodicals, Inc. J Clin Ultrasound 31:163–166, 2003
Contrast‐enhanced power Doppler sonography and helical computed tomography for assessment of vascularity of small hepatocellular carcinomas before and after percutaneous ablation
Authors: Vilana Ramon , Llovet Josep M. , Bianchi Luis , Sanchez Marcelo , Pagés Mario , Sala Margarita , Gilabert Rosa , Nicolau Carlos , Garcia Angeles , Ayuso Carmen , Bruix Jordi , Bru Concepció 
Published: February 2003

AbstractPurposeWe compared the usefulness of Levovist‐enhanced power Doppler imaging (PDI) and helical CT in the depiction of tumor vascularity before and after percutaneous ablation of small hepatocellular carcinomas (HCCs).MethodsThirty‐one cirrhotic patients with solitary unresectable HCCs smaller than 5 cm (mean size, 2.7 ± 0.8 cm; range, 1.5–5.0 cm) recruited over a 15‐month period were treated with percutaneous ethanol injection (n = 9) or radiofrequency ablation (n = 22). PDI, contrast‐enhanced PDI (using Levovist), and multiphase contrast‐enhanced helical CT were performed before and after percutaneous ablation, and vascularity findings were compared.ResultsLevovist significantly increased baseline intratumoral Doppler signals on PDI compared to non‐contrast PDI. The most frequent tumor vascularity pattern was heterogeneous (45%). Vascularity was identified in all tumors by both contrast‐enhanced PDI and helical CT before ablation. After percutaneous ablation, intratumoral vascularity was detected in 11 tumors by contrast‐enhanced PDI and in 15 tumors by CT. The sensitivity, specificity, and diagnostic accuracy of contrast‐enhanced PDI in demonstrating intratumoral vascularity, with CT being the gold standard, were 66%, 93%, and 81%, respectively. There was significant agreement between the 2 modalities in the depiction of tumor vascularity after ablation (κ = 0.6, p = 0.001). However, there were 5 false negatives and 1 false positive with contrast‐enhanced PDI. Complete tumor necrosis was achieved in 21 patients (68%).ConclusionsThere was a good concordance between contrast‐enhanced PDI and helical CT in the depiction of HCC vascularity before and after percutaneous ablation. However, although contrast‐enhanced PDI may be useful for real‐time guidance of treatment, its low sensitivity makes it inadequate to accurately assess the completeness of ablation. © 2003 Wiley Periodicals, Inc. J Clin Ultrasound 31:119–128, 2003
Development of rhythmic melatonin secretion from the pineal gland of embryonic mummichog (Fundulus heteroclitus)
Authors: Roberts Debra , Okimoto Darren K. , Parsons Cara , Straume Martin , Stetson Milton H. 
Published: February 2003

AbstractThe pineal gland of vertebrates produces and secretes the hormone melatonin in response to changes in the light‐dark cycle, with high production at night and low production during the day. Melatonin is thought to play an important role in synchronizing daily and/or seasonal physiological, behavioral, and developmental rhythms in vertebrates. In this study, the functional development of the pineal melatonin‐generating system was examined in the mummichog, Fundulus heteroclitus, an euryhaline teleost. In this species, the pineal gland contains an endogenous oscillator, ultimately responsible for timing the melatonin rhythm. Oocytes from gravid females were collected and fertilized in vitro from sperm collected from mature males. Skull caps containing attached pineal glands were obtained from F. heteroclitus embryos at different embryonic stages and placed in static or perfusion culture under various photoperiodic regimes. Rhythmic melatonin secretion from pineal glands of embryonic F. heteroclitus embryos exposed to a 12L:12D cycle in static culture was observed at five days post‐fertilization. The ontogeny of circadian‐controlled melatonin production from F. heteroclitus pineal glands exposed to constant darkness for five days was also seen at day five post‐fertilization. These data show that early development of the pineal melatonin‐generating system in this teleost occurs prior to hatching. Pre‐hatching development of the melatonin‐generating system may confer some selective advantage in this species in its interactions with the environment. J. Exp. Zool. 296A:56–62, 2003. © 2003 Wiley‐Liss, Inc.
Prolonged response to calling songs by the L3 auditory interneuron in female crickets (Acheta domesticus): Possible roles in regulating phonotactic threshold and selectiveness for call carrier frequency
Authors: Bronsert Michael , Bingol Hilary , Atkins Gordon , Stout John 
Published: February 2003

AbstractL3, an auditory interneuron in the prothoracic ganglion of female crickets (Acheta domesticus) exhibited two kinds of responses to models of the male's calling song (CS): a previously described, phasically encoded immediate response; a more tonically encoded prolonged response. The onset of the prolonged response required 3–8 sec of stimulation to reach its maximum spiking rate and 6–20 sec to decay once the calling song ceased. It did not encode the syllables of the chirp. The prolonged response was sharply selective for the 4–5 kHz carrier frequency of the male's calling songs and its threshold tuning matched the threshold tuning of phonotaxis, while the immediate response of the same neuron was broadly tuned to a wide range of carrier frequencies. The thresholds for the prolonged response covaried with the changing phonotactic thresholds of 2‐ and 5‐day‐old females. Treatment of females with juvenile hormone reduced the thresholds for both phonotaxis and the prolonged response by equivalent amounts. Of the 3 types of responses to CSs provided by the ascending L1 and L3 auditory interneurons, the threshold for L3's prolonged response, on average, best matched the same females phonotactic threshold. The prolonged response was stimulated by inputs from both ears while L3's immediate response was driven only from its axon‐ipsilateral ear. The prolonged response was not selective for either the CS's syllable period or chirp rate. J. Exp. Zool. 296A:72–85, 2003. © 2003 Wiley‐Liss, Inc.
Synthesis of deuterated 4,4′‐diaminodiphenylsulfone (Dapsone) and related analogs
Authors: Gannett Peter M. , Johnson Edward M. , Grimes Michael A. , Myers Alan L. , Deavers Robert E. , Tracy Timothy S. 
Published: February 2003

AbstractA general scheme for the synthesis of 4,4′‐diaminodiphenylsulfone‐d5 (Dapsone) from aniline‐d5 is described. The method may have general application and the preparation of the related analogs, 4,4′‐dimethylaminodiphenyl sulfone from aniline‐d5 and 4,4′‐dimethoxydiphenyl sulfone from phenol‐d5, is also described. Copyright © 2002 John Wiley & Sons, Ltd.
Novel solvent‐free labelling procedure with carbon‐14 diethyl malonate
Authors: Hernandez L. , Casanova E. , Loupy A. , Petit A. 
Published: February 2003

AbstractA rapid and novel one‐pot radiochemical synthesis of 14C‐labelled esters has been developed using a combination of solvent‐free conditions and microwave irradiation. The method offers several advantages over the customary classical procedure. Copyright © 2002 John Wiley & Sons, Ltd.