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Hua Guo

Publications and source records attributed to Hua Guo.

At least 37 records · Page 2Linked to original sources
PubMed2006

Effects of RNAi-mediated Smad4 silencing on growth and apoptosis of human rhabdomyosarcoma cells.

Transforming growth factor-beta (TGF-beta) signals through membrane-bound heteromeric serine/threonine kinase receptors. Upon ligand binding, TGF-beta activates intracellular Smad proteins and regulates proliferation and apoptosis in various cell types. To demonstrate the effects of TGF-beta/Smad signal on growth and apoptosis of human embryonal rhabdomyosarcoma (RMS) cells, a strategy of RNAi-mediated 'gene silencing' of Smad4 was used to interrupt endogenous TGF-beta/Smad signaling in an RMS cell line, RD, and the regulation of exogenous TGF-beta1 to growth and apoptosis of the cells was also determined. Physiologically, TGF-beta/Smad signaling was essential for the normal growth of RD. The interruption of endogenous TGF-beta/Smad signaling by RNAi significantly suppressed the growth of RD cells and dramatically induced apoptosis of RD cells. Exogenous TGF-beta1 also inhibited the growth of RD cells, but had no effect on apoptosis. It also partially counteracted the growth inhibition and apoptosis induced by Smad4 silencing in RD cells. These findings provide a new insight into how TGF-beta/Smad signaling regulates the growth and apoptosis of cancer cells. Moreover, as a powerful tool, shRNA interference suppresses endogenous Smad4 gene expression and subsequently modulates cell growth and apoptosis, which may provide a novel basis for the development of rational intervention strategies in RMS therapy.

Apoptosis↗
PubMed2005

Reactivity of metaphosphate and thiometaphosphate in water: a DFT study.

Metaphosphate is known to be highly reactive to water, whereas thiometaphosphate is relatively stable in aqueous solution. The difference in their reactivity has important mechanistic implications in interpreting the "thio effect" in phosphoryl transfer reactions. In this work, density functional theory is used to investigate the reactivity of both metaphosphate and its thio-substitute in their complexes with one, two, and three waters, and in aqueous solution. Barrier heights for converting metaphosphate to orthophosphate have been determined by geometry optimization. The results confirm that metaphosphate is consistently more reactive than thiometaphosphate and the activation free energy for both species decreases with the number of water molecules. The relative stability of thiometaphosphate is attributed to its less positively charged phosphorus atom.

Journal Article↗
PubMed2005

Giant cell tumor of soft tissue with pulmonary metastases: pathologic and cytogenetic study.

Giant cell tumor of soft tissue (GCTST) has gained general acceptance as an uncommon but distinct primary soft tissue tumor since it was first described in 1972. GCTST is predominantly seen in adults and typically shows uniformly dispersed osteoclast-like giant cells admixed with oval to polygonal mononuclear cells. It usually follows a benign clinical course, although the malignant variant has been described in cases in which the mononuclear cells demonstrate obvious dysplastic features. It is still not clear whether the two variants belong to the spectrum of the same tumor. No cytogenetic chromosomal abnormalities have been reported in the literature of GCTST. Interestingly, the osseous counterpart of giant cell tumor, which shares similar histologic features, quite often displays a telomeric association at the cytogenetic level, a finding that has never been reported in GCTST. We report the case of a 12-year-old girl with GCTST of the right leg that metastasized to the lung. Cytogenetic studies from the primary tumor showed the phenomenon of telomeric association involving multiple chromosomes.

Child↗
PubMed2005

Correction for direction-dependent distortions in diffusion tensor imaging using matched magnetic field maps.

Diffusion tensor imaging (DTI) has seen increased usage in clinical and basic science research in the past decade. By assessing the water diffusion anisotropy within biological tissues, e.g. brain, researchers can infer different fiber structures important for neural pathways. A typical DTI data set contains at least one base image and six diffusion-weighted images along non-collinear encoding directions. The resultant images can then be combined to derive the three principal axes of the diffusion tensor and their respective cross terms, which can in turn be used to compute fractional anisotropy (FA) maps, apparent diffusion coefficient (ADC) maps, and to construct axonal fibers. The above operations all assume that DTI images along different diffusion-weighting directions for the same brain register to each other without spatial distortions. This assumption is generally false, as the large diffusion-weighting gradients would usually induce eddy currents to generate diffusion-weighting direction-dependent field gradients, leading to mis-registration within the DTI data set. Traditional methods for correcting magnetic field-induced distortions do not usually take into account these direction-dependent eddy currents unique for DTI, and they are usually time-consuming because multiple phase images need to be acquired. In this report, we describe our theory and implementation of an efficient and effective method to correct for the main field and eddy current-induced direction-dependent distortions for DTI images under a unified framework to facilitate the daily practice of DTI acquisitions.

Anisotropy↗
PubMed2005

Antibiotic binding to monozinc CphA beta-lactamase from Aeromonas hydropila: quantum mechanical/molecular mechanical and density functional theory studies.

The active-site dynamics of apo CphA beta-lactamase from Aeromonas hydropila and its complex with a beta-lactam antibiotic molecule (biapenem) are simulated using a quantum mechanical/molecular mechanical (QM/MM) method and density functional theory (DFT). The quantum region in the QM/MM simulations, which includes the Zn(II) ion and its ligands, the antibiotic molecule, the catalytic water, and an active-site histidine residue, was treated using the self-consistent charge density functional tight binding (SCC-DFTB) model. Biapenem is docked at the active site unambiguously, based on a recent X-ray structure of an enzyme-intermediate complex. The substrate is found to form the fourth ligand of the zinc ion with its 3-carboxylate oxygen and to hydrogen bond with several active-site residues. The stability of the metal-ligand bonds and the hydrogen-bond network is confirmed by 500 ps molecular dynamics simulations of both the apo enzyme and the substrate-enzyme complex. The structure and dynamics of the substrate-enzyme complex provide valuable insights into the mode of catalysis in such enzymes that is central to the bacterial resistance to beta-lactam antibiotics.

Anti-Bacterial Agents↗
PubMed2005

Photocyclization reactions of cyclohexa- and cyclopenta-fused pyridinium salts. Factors governing regioselectivity.

The results of studies described in this report show that irradiation of 1,2-cyclopenta-fused pyridinium perchlorate in aqueous base promotes a remarkably regioselective photocyclization reaction that results in exclusive formation of a single tricyclic allylic alcohol. Moreover, transformation of this photoproduct to a spirocyclic amido diester followed by enzymatic desymmetrization produces an enantiomerically pure monoalcohol. This chemistry comprises a highly concise sequence for the preparation of what should become a useful synthon in synthetic organic chemistry.

Cyclization↗
PubMed2005

Hydrodynamics of droplet coalescence.

We study droplet coalescence in a molecular system with a variable viscosity and a colloid-polymer mixture with an ultralow surface tension. When either the viscosity is large or the surface tension is small enough, we observe that the opening of the liquid bridge initially proceeds at a constant speed set by the capillary velocity. In the first system we show that inertial effects become dominant at a Reynolds number of about 1.5+/- 0.5 and the neck then grows as the square root of time. In the second system we show that decreasing the surface tension by a factor of 10(5) opens the way to a more complete understanding of the hydrodynamics involved.

Journal Article↗
PubMed2005

Clinicopathological, immunohistochemical, and ultrastructural study of 13 cases of melanotic schwannoma.

BACKGROUND: Melanotic schwannoma is a rare variant of schwannoma composed of melanin-producing cells with ultrastructural features of schwann cells. The description of the course of the tumors differs somewhat, but it is generally considered as a benign lesion. We investigated the clinicopathologic features, immunophenotypes, and ultrastructural features of 13 patients with nonpsammomatous melanotic schwannoma (NPMS). METHODS: Tumor specimens of each patient were sectioned and stained with hematoxylin-eosin, Fontana-Masson, Prussian blue, and periodic acid-Schiff (PAS). Immunohistochemical markers such as S-100, Leu-7, HMB-45, Melan-A, CK, EMA, vimentin, GFAP, laminin, collagen IV and MIB-1 were detected with the Envision immunohistochemical staining method. Four of the cases were observed by electron microscopy. RESULTS: Of the 13 patients, 8 were male and 5 female, aged from 11 to 92 years (mean, 38.6 years). The tumor sites included the spinal nerve root (5 patients), cranial nerve (1), greater omentum (1), subcutaneous tissue (3), mesentery (1), bone (1) and mediastinum (1). Eleven patients were followed up for over 2 years, with a mean of 5.9 years. One patient (9.1%) with a primary tumor in the greater omentum developed another primary tumor of the same type in the subcutaneous tissue of the abdominal wall after the first operation. Local recurrence of the tumor was seen in 2 patients (18.2%). One patient (9.1%) showed the local recurrence and metastasis. Seven patients (63.6%) showed no evidence of the recurrence or metastasis. Grossly, all tumors were well-circumscribed and the gross findings were suggestive of melanin-containing tumors. The tumor was composed of spindled and epithelioid cells with abundant intracytoplasmic melanin pigments. Nuclei were round and contained delicate, evenly distributed chromatins as well as small, distinct nucleoli. In some areas, the nucleoli were large and prominent. Rare mitoses were seen in most lesions except the larger omentum lesion. The pigment was shown to be positive for the Fontana-Masson and negative for Prussian blue and PAS. Immunohistochemical staining for S-100, Leu-7, HMB-45, Melan-A, and vimentin were strongly positive. Linear immunoreactions of both laminin and collagen IV was detected in all patients. Ultrastructurally, numerous elongated tumor-cell processes, duplicated basement membrane and melanosomes were observed in all developmental stages. CONCLUSIONS: Histologically, melanotic schwannoma is a rare variant of schwannoma composed of melanin-producing cells with ultrastructural features of schwann cells. Distinguishing between this tumor and malignant melanoma is of paramount importance in planning of management. Immunohistochemically, combined use of laminin and collagen IV is valuable in distinguishing melanotic schwannoma from malignant melanoma. Wide local resection and additional radiotherapy should be advocated. Further studies including cytogenetic or molecular biology are still required to better delineate melanotic schwannoma from malignant melanoma. Appropriate long-term follow-up is needed for all melanotic schwannomas.

Adult↗
PubMed2005

Electrostatic influence of active-site waters on the nucleophilic aromatic substitution catalyzed by 4-chlorobenzoyl-CoA dehalogenase.

The 4-chlorobenzoyl-CoA dehalogenase catalyzes the hydrolytic dechlorination of 4-chlorobenzoyl-CoA via a two-step mechanism, namely nucleophilic aromatic substitution and ester hydrolysis. The mutation of an active-site Histidine residue has been shown to reduce the catalytic activity in both the substitution and subsequent hydrolysis steps. In this communication, we report a quantum mechanical/molecular mechanical simulation of the potential of mean force for the substitution step, which confirms the increased barrier height in the H90Q mutant and provides evidence on the electrostatic influence of two active-site waters on the rate-limiting barrier.

Amino Acid Substitution↗
PubMed2005

Theoretical studies of dissociative phosphoryl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: solvent effects, thio effects, and implications for enzymatic reactions.

The conversion of phosphoenolpyruvate (PEP) to phosphonopyruvate (P-pyr) is catalyzed by PEP mutase via a dissociative mechanism. In this work, we investigate the uncatalyzed reaction using ab initio methods, density functional theory, and the semiempirical MNDO/d method. Comparisons of geometries and relative energies of stationary points (minima and transition states) with density functional results indicate that the semiempirical method is reasonably accurate. Solvent effects are examined using implicit solvent models, including the recently extended smooth conductor-like screening model. Due to the large negative charge carried by the system, solvation is found to drastically alter the location and energy of stationary points along the dissociative reaction pathways. The influence of substituting a nonbridging phosphoryl oxygen by sulfur (thio effects) was also investigated. Implications of these results for the enzymatic reaction are discussed.

Calibration↗
PubMed2005

Direct, facile aldehyde and ketone alpha-selenenylation reactions promoted by L-prolinamide and pyrrolidine sulfonamide organocatalysts.

[reaction: see text] A new catalytic method for direct alpha-selenenylation reactions of aldehydes and ketones has been developed. The results of exploratory studies have demonstrated that L-prolinamide is an effective catalyst for alpha-selenenylation reactions of aldehydes, whereas pyrrolidine trifluoromethanesulfonamide efficiently promotes reactions of ketones. Under optimized reaction conditions, using N-(phenylseleno)phthalimide as the selenenylation reagent in CH2Cl2 in the presence of L-prolinamide (2 mol %) or pyrrolidine trifluoromethanesulfonamide (10 mol %), a variety of aldehydes and ketones undergo this process to generate alpha-selenenylation products in high yields. Mechanistic insight into the L-proline and L-prolinamide catalyzed alpha-selenenylation reactions of aldehydes with N-(phenylseleno)phthalimide has come from theoretical studies employing ab initio methods and density functional theory. The results reveal that (1) the rate-limiting step of the process involves attack of the enamine intermediate at selenium in N-(phenylseleno)phthalimide and (2) the energy of the transition state for the reaction catalyzed by prolinamide is lower than that promoted by proline. This result is consistent with experimental observations. The role of hydrogen bond interactions in stabilizing the transition states for this process is also discussed.

Aldehydes↗
PubMed2005

A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <--> O + OH reactions.

A new global potential-energy surface for the ground electronic state of HO(2)(X(2)A(")) has been developed by three-dimensional cubic spline interpolation of more than 15 000 ab initio points, which were calculated at the multireference configuration-interaction level with Davidson correction using the augmented correlation-consistent polarized valence quadruple zeta basis set. Low-lying vibrational states were obtained in this new potential using the Lanczos method and assigned. The calculated vibrational frequencies are in much better agreement with the available experimental band origins than those obtained from a previous potential. In addition, rate constants for the H+O(2) <--> O + OH reactions were obtained using a wave-packet-based statistical model. Reasonably good agreement with experimental data was obtained. These results demonstrate the accuracy of the potential.

Journal Article↗
PubMed2005

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g).

A three-dimensional global potential energy surface for the ground (X (1)Sigma(+)(g))electronic state of HgH(2) is constructed from more than 13,00 ab initio points. These points are generated using an internally contracted multireference configuration interaction method with the Davidson correction and a large basis set. Low-lying vibrational energy levels of HgH(2), HHgD, and HgD(2) calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins. The majority of the vibrational energy levels up to 9000 cm(-1) are assigned with normal mode quantum numbers. Our results indicate a gradual transition for the stretching vibrations from the normal mode regime at low energies to the local mode regime near 9000 and 8000 cm(-1) for HgH(2) and HgD(2), respectively, as evidenced by a decreasing energy gap between the (0,0,n(3)) and (1,0,n(3)-1) vibrational states and bifurcation of the corresponding wave functions.

Journal Article↗
PubMed2005

Theoretical study of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions.

In this work, the mechanism of general base-catalyzed hydrolysis of aryl esters is investigated in vacuo with density functional theory and in solutions with a polarized continuum model. The hydrolysis is found to proceed via a concerted mechanism featuring simultaneous addition and elimination steps accompanied by proton transfers, consistent with experimental evidence. Reasonable agreement with measured kinetic isotope effects provides additional validation. It is found that solvation substantially lowers the transition state energy, but has a small effect on the reaction exothermicity. An enzyme oxyanion hole, modeled by an ammonia molecule hydrogen bonded to the acyl carbonyl oxygen, is found to stabilize the near-tetrahedral transition state. Implications of these findings for the hydrolysis step of the dehalogenation reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase are discussed.

Catalysis↗
PubMed2005

Resonances of CH2(a 1A1) and their roles in unimolecular and bimolecular reactions.

Low-lying resonances of the CH2(a 1A1) system (J=0) in an accurate ab initio potential energy surface are studied using a filter-diagonalization method. The width of these resonances fluctuates by more than two orders of magnitude and on average increases with the energy. Analysis of the resonance states concludes that the unimolecular decay of the excited molecular system near the dissociation threshold is neither mode specific nor statistical state specific. This is apparently due to remnant regularity embedded in the largely chaotic classical phase space, as evidenced by periodic orbit analysis. As a result, the Rice-Ramsperger-Kassel-Marcus and statistical adiabatic channel models overestimate the average unimolecular decay rate. The implications of the resonances for the bimolecular C(1D)+H2 reaction are also discussed.

Journal Article↗
PubMed2005

Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2.

A thorough theoretical investigation of the reactions between S(1D) and various hydrogen isotopomers (H2, D2, and HD) has been carried out using a recent ab initio potential energy surface. State-resolved integral and differential cross sections, thermal rate constants, and their dependence on energy or temperature were obtained from quantum mechanical capture probabilities within a statistical model. For comparison, the J=0 reaction probabilities were also computed using an exact wave packet method. The statistical results are in excellent agreement with available exact differential and integral cross sections. The comparison with experimental results shows that the agreement is reasonably good in general, but some significant differences exist, particularly for the SD/SH branching ratio in the S(1D)+HD reaction.

Journal Article↗
PubMed2005

[Spatial distribution pattern and fractal analysis of Larix chinensis populations in Qinling Mountain].

In this paper, the fractal characters of Larix chinensis populations in Qinling Mountain were studied by contiguous grid quadrate sampling method and by boxing-counting dimension and information dimension. The results showed that the high boxing-counting dimension (1.8087) and information dimension (1.7931) reflected a higher spatial occupational degree of L. chinensis populations. Judged by the dispersal index and Morisita's pattern index, L. chinensis populations clumped at three different age stages (0-25, 25-50 and over 50 years). From Greig-Smiths' mean variance analysis, the figure of pattern scale showed that L. chinensis populations clumped in 128 m2 and 512 m2, and the different age groups clumped in different scales. The pattern intensities decreased with increasing age, and tended to reduce with increasing area when detected by Kershaw's PI index. The spatial pattern characters of L. chinensis populations may be their responses to environmental factors.

China↗