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71.
Alfonso T. García‐Sosa Csaba Hetényi Uko Maran 《Journal of computational chemistry》2010,31(1):174-184
A dataset of protein‐drug complexes with experimental binding energy and crystal structure were analyzed and the performance of different docking engines and scoring functions (as well as components of these) for predicting the free energy of binding and several ligand efficiency indices were compared. The aim was not to evaluate the best docking method, but to determine the effect of different efficiency indices on the experimental and predicted free energy. Some ligand efficiency indices, such as ΔG/W (Wiener index), ΔG/NoC (number of carbons), and ΔG/P (partition coefficient), improve the correlation between experimental and calculated values. This effect was shown to be valid across the different scoring functions and docking programs. It also removes the common bias of scoring functions in favor of larger ligands. For all scoring functions, the efficiency indices effectively normalize the free energy derived indices, to give values closer to experiment. Compound collection filtering can be done prior or after docking, using pharmacokinetic as well as pharmacodynamic profiles. Achieving these better correlations with experiment can improve the ability of docking scoring functions to predict active molecules in virtual screening. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
72.
Marcolan M Martins PA Pedrosa VA Rodrigues MR de Oliveira HP Codognoto L 《Journal of fluorescence》2011,21(2):733-738
A simple, rapid and effective analytical method based on fluorescence spectroscopy for the determination of coumarin in pharmaceutical
formulations without pre-treatment or pre-concentration step was development. Coumarin had maximum excitation and emission
at 310 nm and 390 nm, respectively. Optimum conditions for the detection of coumarin were investigated. Under optimized conditions,
we observed a linear behavior for the sign of coumarin in the concentration range of 2.5 × 10−6 to 1.0 × 10−4 mol L−1, with linearity of 0.998 and sensitivity of 2.9 × 1010 u.a/mol L−1. The proposed method was validated in terms of accuracy, precision and specificity of coumarin using the standard addition
and external calibration. It was noted that the results support (P < 0.05), indicating that the matrices were not an interference in the determination of coumarin by fluorescence spectroscopy.
The results were favorable compared with those obtained by reference chromatographic methods. 相似文献
73.
Flores-Livas JA Debord R Botti S San Miguel A Marques MA Pailhès S 《Physical review letters》2011,106(8):087002
We present a joint experimental and theoretical study of the superconducting phase of the layered binary silicide BaSi(2). Compared with the AlB(2) structure of graphite or diboridelike superconductors, in the hexagonal structure of binary silicides the sp(3) arrangement of silicon atoms leads to corrugated sheets. Through a high-pressure synthesis procedure we are able to modify the buckling of these sheets, enhancing the superconducting transition temperature from 6 to 8.9 K when the silicon planes flatten out. By performing ab initio calculations based on density-functional theory we explain how the electronic and phonon properties are strongly affected by changes in the buckling. This mechanism is likely present in other intercalated layered superconductors, opening the way to the tuning of superconductivity through the control of internal structural parameters. 相似文献
74.
José Fernández-Bertrán Luis M. Alfonso Juan C. Alvarez Edilso Reguera 《Journal of inclusion phenomena and macrocyclic chemistry》2000,37(1-4):131-136
The adducts of urea and solid alkyl derivatives can beobtained mechanochemically in good yields. Theproducts synthesized by grinding the solid reagentshave identical IR spectra and XRD powder patterns tothose obtained by crystallization from ethanolicsolutions. 相似文献
75.
Miriam Beneito‐Cambra Virginia Bernabé‐Zafón Ernesto F. Simó‐Alfonso Guillermo Ramis‐Ramos 《Rapid communications in mass spectrometry : RCM》2010,24(14):2093-2100
A new derivatization procedure to increase the sensitivity of electrospray ionization mass spectrometry (ESI‐MS) to non‐ethoxylated and ethoxylated alcohols was investigated. The analytes were oxidized with chromium(VI) oxide and the resulting carboxylic and ethoxy‐carboxylic acids were isolated by extraction with ethyl acetate; the extracts were alkalinized and infused into the ESI‐MS system working in the negative‐ion mode. The yields of the combined oxidation‐extraction were ca. 100% for non‐ethoxylated fatty alcohols dissolved in acetone and they decreased moderately in samples containing increasing amounts of water (e.g., a 75% yield was obtained with 50% water). Ethoxylated alcohols with more than two ethylene oxide units resulted in yields of ca. 60%. Low limits of detection (LODs) were obtained when the procedure was applied to the analysis of body‐care products and cosmetics containing fatty alcohols, e.g., in a varicose‐vein cream, the LODs were 25 µg cetyl alcohol and 7.5 µg stearyl alcohol (detected as palmitic acid and stearic acid, respectively) per gram of sample. High molecular mass alcohols were also detected in seawater after pre‐concentration by solid‐phase extraction. Thus, the proposed method is particularly valuable for use in industrial samples having complex matrices and in environmental samples and it is competitive with other methods for the analysis of trace amounts of fatty alcohols. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
76.
Alfonso Miranda-Molina Agustín López-Munguía María Luisa San Román Jaime Escalante Marco Antonio Leyva Ana María Puebla Edmundo Castillo Laura Álvarez 《Tetrahedron: Asymmetry》2010,21(1):43-50
The monoglucosyl-inositols α-d-glucopyranosyl-(1→4)-4d-myo-inositol 3 and α-d-glucopyranosyl-(1→1)-1d-myo-inositol 4 were synthesized by a combined enzymatic transglucosylation and hydrolysis strategy, using cyclodextrin glucosyl transferase (CGTase) from Thermoanaerobacter sp., followed by hydrolysis with Aspergillus niger glucoamylase. The glucosides were separated by preparative HPLC and fully characterized by extensive 1D and 2D NMR studies. The structure of the regioisomer 4 was confirmed by X-ray crystallography of its perbenzoylated derivative 4a. Both isomers demonstrated in vivo anti-inflammatory activity at comparative levels to corticosterone on mouse ear oedema induced by 12-O-tetradecanoylphorbol-13-acetate (TPA) and in rat hind paw oedema induced by carrageenan. 相似文献
77.
Abstract The conformation of lactal (1) in D2O and DMSO-d6 has been investigated by employing NMR techniques and molecular mechanics calculations. The glucal ring shows a 4 H5 conformation in deuterium oxide and DMSO-d6. In contrast, the glucal ring of the hexa-O-acetyl derivative (2) in CDCl3 can be described as an equilibrium between the 4 H5 and 4 H5 forms. The disaccharide 1 has a restricted flexibility with the Φ angle oscillating about -105 ± 30° and the Ψ angle varying about -145 ± 30°. Compound 2 shows a similar conformational behaviour. 相似文献
78.
79.
Partially supported by DGICYT Grant PB 90-0014-C03-02. 相似文献
80.
We propose a mode-sum formalism for the quantization of the scalar field based on distributional modes, which are naturally associated with a slight modification of the standard plane-wave modes. We show that this formalism leads to the standard Rindler temperature result, and that these modes can be canonically defined on any Cauchy surface. 相似文献