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121.
Jeffrey W. Godden Florence L. Stahura Jürgen Bajorath 《Journal of computational chemistry》1999,20(15):1634-1643
The results of 16 docking simulations with rigid receptor sites and flexible ligands (∼60,000 compounds in each case) are statistically analyzed and compared. Different combinations of binding sites, scoring functions, and compound collections are used in these calculations. The docking scores are not randomly distributed over the scoring range; they follow Gaussian distributions (regardless of the binding sites), scoring functions, or screened compounds. If the docking sites are small, the Gaussian distributions are positively skewed. Peaks of the Gaussian distributions are populated with compounds having similar scores but different sizes and binding modes. These findings have implications for compound selection via computational docking. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1634–1643, 1999 相似文献
122.
Tan Tai Nguyen Floris Chevallier Viatcheslav Jouikov Florence Mongin 《Tetrahedron letters》2009,50(49):6787-6790
Deprotonative cupration of aromatics including heterocycles (anisole, 1,4-dimethoxybenzene, thiophene, furan, 2-fluoropyridine, 2-chloropyridine, 2-bromopyridine, and 2,4-dimethoxypyrimidine) was realized in tetrahydrofuran at room temperature using the Gilman-type amido-cuprate (TMP)2CuLi in situ prepared from CuCl2·TMEDA through successive addition of 1 equiv of butyllithium and 2 equiv of LiTMP. The intermediate lithium (hetero)arylcuprates were evidenced by trapping with iodine, allyl bromide, methyl iodide, and benzoyl chlorides, the latter giving the best results. Symmetrical dimers were also prepared from lithium azine and diazine cuprates using nitrobenzene as an oxidative agent. 相似文献
123.
Isabel Izquierdo-Barba Edesia Sousa Juan Carlos Doadrio Antonio Luis Doadrio Joaquín Pérez Pariente Africa Martínez Florence Babonneau María Vallet-Regí 《Journal of Sol-Gel Science and Technology》2009,50(3):421-429
Ordered mesoporous materials exhibit potential features to be used as controlled drug delivery systems, including their wide
range of chemical compositions and their outstanding textural and structural properties. Therefore, it is possible to control
the drug release kinetics by tailoring such parameters. In this paper, mesoporous materials such as MCM-48 and SBA-15, which
present different pore sizes (3.7 and 8.8 nm) and structural characteristics (3D-bicontinuous cubic and 2D-hexagonal, respectively)
have been synthesized to evaluate their application as drug delivery system and to determine their influence on release kinetic
of ibuprofen. Moreover, a chemical modification of the SBA-15 mesoporous material with octadecyltrimethoxysilane has also
been performed to study its influence on the release rate of ibuprofen. The structural characteristics (3D cubic and 2D hexagonal
pore system) do not affect the release kinetic profiles of ibuprofen. On the contrary, the pore size affects highly to the
release kinetic profiles from first-order kinetic to zero-order kinetic for MCM-48 and SBA-15, respectively. Moreover, the
importance of surface functionalization was demonstrate through the very fast delivery of ibuprofen from SBA-15 mesoporous
materials functionalized with octadecyl chains. 相似文献
124.
Moreno-Farre J Asad Y Pacey S Workman P Raynaud FI 《Rapid communications in mass spectrometry : RCM》2006,20(19):2845-2850
An accurate, sensitive, robust and selective liquid chromatography/tandem mass spectrometry (LC/MS/MS) method for the determination of 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin hydrochloride (17-DMAG) in human plasma has been developed and validated. Plasma samples were prepared by liquid/liquid extraction with ethyl acetate. The chromatographic separation was achieved within 9 min on a Synergy Polar column with a linear gradient and a mobile phase consisting of methanol and 0.1% formic acid in water. Detection of 17-DMAG and the internal standard (IS), olomoucine, was achieved by MS/MS with electrospray ionisation in positive ion mode. The calibration curve, ranging from 1.89 to 1890 nM, was linear r > 0.994 using a 1/y2 weighted linear regression. The assay showed no significant interferences from endogenous compounds. The lower limit of quantitation (LLOQ) was 1.89 nM, using 250 microL of plasma, with inter-assay precision (%RSD) and accuracy (%RE) values of 11.6% and -5.8%, respectively. Intra-assay precision ranged from 7.8-13.6%. The method described here is being used to evaluate the pharmacokinetic profiles of 17-DMAG given as a once weekly infusion in patients with advanced solid tumours. 相似文献
125.
5-Aminolevulinic acid derivatives in photomedicine: Characteristics, application and perspectives 总被引:3,自引:0,他引:3
The introduction of lipophilic derivatives of the naturally occurring heme precursor 5-aminolevulinic acid (5-ALA) into photomedicine has led to a true revival of this research area. 5-ALA-mediated photodynamic therapy (PDT) and fluorescence photodetection (FD) of neoplastic disease is probably one of the most selective cancer treatments currently known in oncology. To date, this method has been assessed experimentally for the treatment of various medical indications. However, the limited local bioavailability of 5-ALA has widely prevented its use in daily clinical practice. Although researchers were already aware of this drawback early during the development of 5-ALA-mediated PDT, only recently have well-established concepts in pharmaceutical science been adapted to investigate ways to overcome this drawback. Recently, two derivatives of 5-ALA, methylaminolevulinate (MAL) and hexylaminolevulinate (HAL), gained marketing authorization from the regulatory offices in Europe and Australia. MAL is marketed under the trade name Metvix for the treatment of actinic keratosis and difficult-to-treat basal cell carcinoma. HAL has recently been launched under the trade name Hexvix to improve the detection of superficial bladder cancer in Europe. This review will first present the fundamental concepts underlying the use of 5-ALA derivatives in PDT and FD from a chemical, biochemical and pharmaceutical point of view. Experimental evidences from preclinical data on the improvements and limits observed with 5-ALA derivatives will then be introduced. The state-of-the-art from clinical studies with 5-ALA esters will be discussed, with special emphasis placed on the process that led to the development of MAL in dermatology and to HAL in urology. Finally, we will discuss promising medical fields in which use of 5-ALA derivatives might potentially lead to further use of this methodology in photomedicine. 相似文献
126.
Taking benefit of previously obtained results, stable complex organic-inorganic hybrid suspensions are successfully prepared by mixing a polystyrene latex aqueous suspension, a titania hydrosol and a nonionic triblock copolymer. These suspensions can be then deposited as thin films on dense or porous substrates. Solvent evaporation induces the formation of spherical micelles by self-assembly of the amphiphilic molecules during the drying of the films. Two types of isolated spherical macropores (few ten nanometers) and mesopores (4-5 nm) are generated inside the layers by the thermal removal of the polystyrene particles and of the micelles, respectively. The remaining inorganic network exhibits an additional interconnected microporosity with a mean pore size of 1.5 nm, resulting from the aggregation of the anatase nanoparticles. A complete removal of the templating units at low temperature is possible using the photocatalytic properties of the anatase network. Such layers exhibit attractive properties for the design of ceramic membranes. They can be advantageously used in order to increase the permeability of the separative layer and to reduce the number of intermediate layers of these asymmetric structures. 相似文献
127.
Self-organization of 3,5-dihydroxybenzylalcohol (DHBA) based dendrimers of generations 0-3 (G0-G3) on bare and functionalized single crystal silicon (Si/SiO2) surfaces has been examined. The underlying monolayer plays a significant role in the supramolecular assembly leading to ordered structures of DHBA (G0) and generation 1-3 (G1-G3) dendrimers at interfaces. Ordered hyperbranched structures are formed on surfaces containing self-assembled monolayers with complimentary features to the assembling molecules, whereas no such organized assemblies are observed on unfunctionalized surfaces. 相似文献
128.
Hazane F Sauvaigo S Douki T Favier A Beani JC 《Journal of photochemistry and photobiology. B, Biology》2006,82(3):214-223
Ageing process in cells is associated with oxidative stress. Ultraviolet A produces reactive oxygen species responsible for accumulation of DNA and cellular damage. After the evaluation of antioxidant enzyme activities and oxidative stress markers at the basal state, we have studied the responses to UVA stress of coetaneous fibroblasts, isolated from different male donors (2-88 years, n=23) in terms of cytotoxicity, genotoxicity and DNA repair capacities. For this purpose, we have determined level of DNA damage using the comet assay (single strand breaks and alkali-labile sites) and the cell cycle distribution after a 5 J/cm2 irradiation. No differences with age were observed for antioxidant enzyme activities and oxidative stress markers. DNA strand breaks after UVA irradiation (5-20 J/cm2), was found to be age-dependent. DNA repair was slow and also significantly affected by ageing. The cell cycle distribution analysis showed that high repair correlated with high proliferative capacities at basal level. Twenty-four hours after the stress, fraction of young fibroblasts blocked in G1 phase was significantly increased whereas significant modifications concerned the G2-M phase for adult and older fibroblasts. These results indicate an age-dependent decline in the DNA repair capacities correlated with modifications of the cell cycle parameters. 相似文献
129.
M N'diaye F Pascaretti-Grizon P Massin MF Baslé D Chappard 《Langmuir : the ACS journal of surfaces and colloids》2012,28(31):11609-11614
PMMA (poly(methyl methacrylate)) is widely used to prepare orthopedic cements. They are in direct contact with cells and body fluids. PMMA, despite its hydrophobic nature, can absorb ~2% w/w water. We have evaluated by vertical interference microscopy if water absorption can produce a significant swelling in different types of PMMA blocks: pure, with a plasticizer, with a cross-linker, and in two types of commercial bone cements. Graphite rods which do not swell in water were used as internal standard. Hardness, indentation modulus, plastic, and elastic works were determined by nanoindentation under a 25mN fixed force. Vertical interference microscopy was used to image the polymer in the dry state and hydrated states (after 24 h in distilled water). On the surface of the polished polymers (before and after hydration), we measured roughness by the fractal dimension, the swelling in the vertical and the lateral directions. For each polymer block, four images were obtained and values were averaged. Comparison and standardization of the images in the dry and hydrated states were done with Matlab software. The average value measured on the graphite rod between the two images (dried and hydrated) was used for standardization of the images which were visualized in 3D. After grinding, a small retraction was noticeable between the surface of the rod and the polymers. A retraction ring was also visible around the graphite rod. After hydration, only the pure PMMA and bone cements had a significant swelling in the vertical direction. The presence of polymer beads in the cements limited the swelling in the lateral direction. Swelling parameters correlated with the nanoindentation data. PMMA can swell by absorbing a small amount of water and this induces a swelling that varies with the polymer composition and particle inclusions. 相似文献
130.
Louis A. Florence Edward C. Kinzel Robert L. Olmon James C. Ginn Markus B. Raschke Glenn D. Boreman 《Infrared Physics & Technology》2012,55(6):449-453
Tapered slot antennas (TSAs) consist of a planar non-resonant structure which couples incident radiation to a propagating waveguide mode. They are commonly used at microwave and radio frequencies because they are fundamentally broadband and have small profiles. Because of their planar layout and broadband response they have recently been scaled to infrared frequencies where they have advantages for sensing and energy harvesting. We use scattering-type scanning near-field optical microscopy (s-SNOM) to study the mode transformation of two types of TSA operating in the thermal infrared (λ0 = 10.6 μm) with respect to electric field amplitude and phase. The results agree well with simulation showing both the phase reversal across the tapered slot and the traveling of wave fronts along the tapered slot, yet they also reveal high sensitivity of device performance to inhomogeneities in the geometry or illumination. This study will aid future design and analysis of practical non-resonant antennas operating at optical and infrared frequencies. 相似文献