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51.
Modeling toxicity by using supervised kohonen neural networks 总被引:2,自引:0,他引:2
Mazzatorta P Vracko M Jezierska A Benfenati E 《Journal of chemical information and computer sciences》2003,43(2):485-492
Counterprogation neural network is shown to be a powerful and suitable tool for the investigation of toxicity. This study mined a data set of 568 chemicals. Two hundred eighty-two objects were used as the training set and 286 as the test set. The final model developed presents high performances on the data set R(2) = 0.83 (R(2) = 0.97 on the training set, R(2) = 0.59 on the test set). This technique distinguishes itself also for the ability to give to the expert two-dimensional maps suitable for the study of the distribution/clustering of the data and the identification of outliers. 相似文献
52.
Photoreaction of diazo Meldrum's acid (1) shows a unique wavelength selectivity. At 254 nm it results in efficient (phi(254) = 0.34) Wolff rearrangement, while irradiation with 355 nm light leads to a completely different process, isomerization into corresponding cyclic alpha,alpha"-dicarbonyl diazirine 2 (phi(350) = 0.024). UV photolysis of diazirine 2 is accompanied by two competing processes: loss of nitrogen followed by the Wolff rearrangement and isomerization into diazo compound 1. Thermal decomposition of 1 leads to clean Wolff rearrangement, while heating of 2 causes quantitative conversion into diazo isomer 1. 相似文献
53.
Petelska AD Naumowicz M Figaszewski ZA 《Bioelectrochemistry (Amsterdam, Netherlands)》2005,65(2):143-148
The effect of the presence of gramicidin D in a lecithin membrane on its interfacial tension has been studied. The studies have been carried out at various forming solution compositions and at various potassium ion concentrations in the electrolyte solution. Potassium chloride was used as the electrolyte. The complex was formed between the gramicidin molecule and K(+) ion. The following parameters describing the complex were determined: the surface area occupied by GK(+) complex (A(GK(+))), the interfacial tension of the GK(+) membrane complex (gamma(GK+)), and the stability constant of the gramicidin-K(+) complex (K). These values are 156 A(2), 1.89 mN m(-1) and 0.033 m(3) mol(-1), respectively. 相似文献
54.
Stare J Jezierska A Ambrozic G Kosir IJ Kidric J Koll A Mavri J Hadzi D 《Journal of the American Chemical Society》2004,126(13):4437-4443
2D free energy surfaces V = V(rOH, rO...O) for the intramolecular H-bond in the title compound were calculated by the DFT method and used in the calculation of primary and secondary chemical shifts of the compound dissolved in chloroform and acetonitrile. Solvent effects were accounted for by the SCRF/PCM method. The corresponding two-dimensional chemical shift surfaces with included solvent reaction field were obtained using the Continuous Set of Gauge Transformations approach at the B3LYP/6-311+G(2d,2p) level of theory. The chemical shifts were estimated as quantum averages along the two internal coordinates in the hydrogen bond and along several vibrational levels according to the Boltzmann distribution at room temperature. Fairly good agreement between the experimental and calculated isotope effects was obtained. 1D and 2D NMR spectra of solutions of picolinic acid N-oxide and its deuterated analogue were recorded and assigned. 相似文献
55.
Bojarski AJ Mokrosz MJ Duszyńska B Kozioł A Bugno R 《Molecules (Basel, Switzerland)》2004,9(3):170-177
Two sets of new o-methoxyphenylpiperazine (MPP; series a) and 1,2,3,4-tetrahydroisoquinoline (THIQ; series b) derivatives, containing various imide moieties derived from NAN190, were synthesized and evaluated in vitro for their ability to bind to the serotonin 5-HT(1A) and 5-HT(2A) receptors. All new derivatives from series a demonstrated high 5-HT(1A) affinities, whereas THIQ analogues were much less active. With respect to 5-HT(2A) receptors, three MPP derivatives presented moderate activity but the rest of the investigated compounds were practically inactive. The influence of changes in terminus geometry on 5-HT(1A) receptor affinity was analyzed in regard to model compounds NAN190and MM199. 相似文献
56.
A simple synthesis of a new, highly fluorescent amino acid and of its protected derivative useful in peptide studies is described. The obtained derivative, N‐[(tert‐butoxy)carbonyl]‐3‐(9,10‐dihydro‐9‐oxoacridin‐2‐yl)‐L ‐alanine ( 6 ), shows intense long‐wave absorption (above 360 nm) and emission (above 400 nm). The quantum yield of fluorescence of the investigated compound is very high, so it can serve as a sensitive analytical probe useful, e.g., in analysis of peptide conformations. 相似文献
57.
Małgorzata I. Szynkowska Aneta Węglińska Elżbieta Wojciechowska Tadeusz Paryjczak 《Chemical Papers》2009,63(2):233-238
Commercial hopcalite calcined at different temperatures and hopcalite modified with noble metals (Pt, Pd, and Au) were studied
in oxidation of thiophene. Surface and bulk properties of catalysts were studied using temperature-programmed reduction (TPRH2), X-ray diffraction method (XRD) and thermal analysis (TG-DTA-MS). It was shown that calcined samples displayed higher activity
in comparison with commercial untreated hopcalite; however, a lower temperature of calcination was favourable. High temperature
of thermal treatment induced an increase in the crystallinity and a decrease in the surface area of the samples, and, as a
consequence, the loss of catalysts activity. Moreover, marked improvement in the catalytic performance of platinum and palladium
modified catalysts in relation to base hopcalite was observed. The obtained results indicate that the higher activity of samples
containing Pt and Pd was accompanied by better reducibility of the catalysts.
Presented at the 35th International Conference of the Slovak Society of Chemical Engineering, Tatranské Matliare, 26–30 May
2008. 相似文献
58.
Petkova AT Baldus M Belenky M Hong M Griffin RG Herzfeld J 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2003,160(1):1-12
We demonstrate that the SPECIFIC CP technique can be used to obtain heteronuclear correlation (HETCOR) spectra of peptide backbones with greater efficiency than conventional HETCOR methods. We show that similar design principles can be employed to achieve selective homonuclear polarization transfer mediated through dipolar or scalar couplings. Both approaches are demonstrated in a tripeptide with uniform 15N and 13C labeling, and with uniform 15N labeling and natural abundance 13C. In other applications, the high efficiency of the heteronuclear SPECIFIC CP transfer allows discrimination of single amide signals in the 248-residue membrane protein bacteriorhodopsin (bR). In particular, variations are detected in the ordering of the Ala81-Arg82 peptide bond among the photocycle intermediates of bR and SPECIFIC CP is used to correlate 15N and 13C signals from the three Val-Pro peptide bonds. 相似文献
59.
Pawe Szczeblewski Witold Andraoj Justyna Polit Aneta abka Konrad Winnicki Tomasz Laskowski 《Molecules (Basel, Switzerland)》2021,26(18)
Being a methyl ester of partricin, the mepartricin complex is the active substance of a drug called Ipertrofan (Tricandil), which was proven to be useful in treatment of benign prostatic hyperplasia and chronic nonbacterial prostatitis/chronic pelvic pain syndrome. Nevertheless, no direct structural evidence on the stereochemistry of its components has been presented to date. In this contribution, we have conducted detailed, NMR-driven stereochemical studies on mepartricins A and B, aided by molecular dynamics simulations. The absolute configuration of all the stereogenic centers of mepartricin A and B was defined as 3R, 7R, 9R, 11S, 13S, 15R, 17S, 18R, 19S, 21R, 36S, 37R, and 38S, and proposed as 41R. The geometry of the heptaenic chromophore of both compounds has been established as 22E, 24E, 26E, 28Z, 30Z, 32E, and 34E. Our studies on mepartricin ultimately proved that partricins A and B are structurally identical to the previously described main components of the aureofacin complex: gedamycin and vacidin, respectively. The knowledge of the stereochemistry of this drug is a fundamental matter not only in terms of studies on its molecular mode of action, but also for potential derivatization, aiming at improvement of its pharmacological properties. 相似文献
60.
Dr. Marta K. Dudek Dr. Justyna Śniechowska Dr. Aneta Wróblewska Dr. Sławomir Kaźmierski Prof. Marek J. Potrzebowski 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(58):13264-13273
A well-defined and stable “AB” binary system in the presence of “C” a crystalline synthon ground in a ball mill undergoes selective transformation in the solid state according to the equation AB+C→AC+B. When the amount of C is increased two times then the equation AB+2C→AC+BC is valid. The other variants are more complex. The pathway BC+A is allowed and leads to the AC and B products. The pathway AC+B is not preferred, and no transformation is observed. These non-obvious correlations were observed for cocrystal of barbituric acid (BA):thiobarbituric acid (TBA) recently reported by Shemchuk et al. (Chem. Commun. 2016 , 52, 11815–11818) in the presence of 1-hydroxy-4,5-dimethyl-imidazole 3-oxide (HIMO). This synthon shows high affinity for the BA0.5TBA0.5 cocrystal as well for its individual components, BA and TBA. Single-quantum, double-quantum (SQ-DQ) 2D 1H very fast MAS NMR with a spinning rate of 60 kHz was employed as a basic and most diagnostic tool for the study of cocrystals transformations. Analysis of the experimental data was supported by theoretical calculations, including computation of the stabilization energy, Estab, defined as the energy difference between the energy of a co-crystal and the sum of the energies of particular components in the respective stoichiometric ratios. Two mechanisms of synthon replacement have been proposed. Pathway 1 assumes a concerted mechanism of substitution. In this approach, synthon attack is synchronized in time with the departure of one of the components of the binary system. Pathway 2 implies a non-concerted process, with an intermediate stage in which three separate components are present. Evidence suggesting a preference for Pathway 2 is shown. 相似文献