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21.
Mahammad Sadik Shaik Maheshwara Reddy Nadiveedhi Mohan Gundluru Sreelakshmi Poola Rajasekhar Allagadda Appa Rao Chippada 《合成通讯》2020,50(4):587-601
AbstractNovel diethyl((2-iodo-4-(trifluoromethyl)phenyl)amino)(aryl)methyl)phosphonates (4a-j) were synthesized via a simple and efficient one pot by three-component condensation reaction (Kabachnik-Fields reaction) of 2-iodo-4-trifluoromethyl aniline, aromatic aldehydes and diethyl phosphite in presence of anatase TiO2 nanoparticles as catalyst under solvent free conditions. The molecular docking studies of synthesized compounds with α-glucosidase enzyme revealed that these compounds have strong α-glucosidase inhibitory activity. The synthesized compounds (4a-j) are also screened for in vitro α-glucosidase inhibitory activity and the results showed compound 4i as the strongest inhibitor and compounds 4a, 4b, 4f and 4g as stronger inhibitors even better than the reference standard acarbose. 相似文献
22.
A. Wender A. Barreau C. Lefebvre A. Di Lella A. Boutin P. Ungerer A. H. Fuchs 《Adsorption》2007,13(5-6):439-451
We report an application of a previously developed force field for adsorption of hydrocarbons in silicalite (Pascual, P.,
et al. in Phys. Chem. Chem. Phys. 5:3684–3693, 2003), to the case of the linear alkane-sodium faujasite systems. In order to extend this force field from siliceous to cationic
zeolites, we propose to take into account the polarization part of the zeolite-molecule interaction energy. A first order
polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears
to amount to 30–40% of the zeolite-alkane interaction energy, as a consequence of the strong electric field created by the
sodium cation distribution and negatively charged framework. This approach is compared with experimental adsorption isotherms
of ethane, propane, n-octane and n-decane in NaY from the literature and with original measurements of n-butane isotherms
in NaY obtained by thermal gravimetry. Henry constants and heats of adsorption at zero coverage of n-alkanes (n=6–10) are also compared with experimental measurements. Although no specific parameter has been calibrated for extending
the force field, the general agreement between simulation results and experiments is satisfactory. Cation redistribution upon
alkane adsorption is not observed in these simulations. 相似文献
23.
C. Abrioux B. Coasne G. Maurin F. Henn A. Boutin A. Di Lella C. Nieto-Draghi A. H. Fuchs 《Adsorption》2008,14(4-5):743-754
NVT Monte Carlo simulations are first used to describe the distribution of Na cations in Faujasite for several Si/Al ratios. These calculations were performed by combining two different sets of potential parameters combined with both T-atoms and explicit Si,Al models. Grand Canonical Monte Carlo simulations are then employed to investigate the influence of water adsorption on the distribution of cations in the case of a Faujasite sample with 56 cations (NaY56). These simulations data are compared to available experimental data and the influence of the choice of the forcefield for describing the cation/zeolite interaction on these results is discussed. 相似文献
24.
F.W. Büsser L. Camilleri L. Di Lella B.G. Pope A.M. Smith B.J. Blumenfeld S.N. White A.F. Rothenberg S.L. Segler M.J. Tannenbaum M. Banner J.B. Chèze J.L. Hamel H. Kasha J.P. Pansart G. Smadja J. Teiger H. Zaccone A. Zylberstejn 《Physics letters. [Part B]》1975,56(5):482-486
In an experiment performed at the CERN Intersecting Storage Rings (ISR), 11 e+e? pairs of high invariant mass value (> 2.5 GeV/c2) have been observed. Of these events, 9 can be interpreted as arising from the reaction p + p → J (3.1) + anything. the cross-section for this reaction is estimated and compared with the result obtained at lower centre-of-mass energies. 相似文献
25.
Poola Sreelakshmi Sarva Santhisudha Gajjala Raghavendra Reddy Yakkate Subbarao Kotha Peddanna Chippada Apparao 《合成通讯》2018,48(10):1148-1163
A new green and efficient method has been developed for the synthesis of α-aminophosphonates through one-pot three-component Kabachnik–Fields reaction. It involves the reaction of a 2-aminophenol with different substituted aromatic aldehydes and dimethyl phosphite in the presence of nanocopper oxide–gold (CuO–Au) catalyst under solvent-free conditions at 60?°C. Nano-CuO–Au catalyst was found to have many advantages like high activity, simple workup, and good (87%) to very high yields (96%). The products were characterized by IR, 1H, 13C, and 31P NMR spectra and elemental analysis. All the synthesized compounds were screened for in vitro antioxidant and α-glucosidase inhibition activities. The compound 4b showed higher 2,2-diphenyl-1-picrylhydrazyl and H2O2 radical scavenging activity and compound 4e showed higher NO radical scavenging activity than the standard ascorbic acid. The compound 4j has much higher α-glucosidase enzyme inhibition activity than the standard acarbose. 相似文献
26.
27.
A.L.S. Angelis H.-J. Besch B.J. Blumenfeld L. Camilleri T.J. Chapin R.L. Cool C. Del Papa L. Di Lella Z. Dimčovski R.J. Hollebeek L.M. Lederman D.A. Levinthal J.T. Linnemann C.B. Newman N. Phinney B.G. Pope S.H. Pordes K.K. Young 《Physics letters. [Part B]》1980,94(1):106-112
As part of a study of large pT phenomena in photon-proton collisions at the CERN ISR, a search for direct single photon production has been performed. A statistical division of the data sample into the fraction consistent with single photon and the fraction due to multiphoton decays of neutral hadrons is accomplished by measuring the average conversion probability for the sample in a one radiation length thick converter. The fraction of the sample attributable to direct single photon production is 〈γ/all〉 = 0.074 ± 0.012 for 6 GeV/c < pT 10 GeV/c, and 〈γ/all〉 = 0.26 ± 0.04 for pT > 10 GeV/c, with an additional systematic uncertainty of ±0.05 for both values. 相似文献
28.
F.W. Büsser L. Camilleri L. Di Lella B.G. Pope A.M. Smith J.K. Yoh B.J. Blumenfeld L.M. Lederman R.L. Cool L. Litt S.L. Segler 《Physics letters. [Part B]》1974,51(3):311-316
The correlations between two πO's of high transverse momentum were studied at the CERN ISR at a centre-of-mass energy . Results are presented for two πO's detected with an azimuthal separation near 180° and also near 0°. Angular and p⊥ correlations are discussed, as well as invariant mass plots. The observations are compared with some theoretical models of high p⊥ phenomena. The most striking feature of the data is a strong correlation in the transverse momentum of the two πO's. 相似文献
29.
Guardia CM Gauto DF Di Lella S Rabinovich GA Martí MA Estrin DA 《Journal of chemical information and modeling》2011,51(8):1918-1930
Galectins, a family of evolutionarily conserved animal lectins, have been shown to modulate signaling processes leading to inflammation, apoptosis, immunoregulation, and angiogenesis through their ability to interact with poly-N-acetyllactosamine-enriched glycoconjugates. To date 16 human galectin carbohydrate recognition domains have been established by sequence analysis and found to be expressed in several tissues. Given the divergent functions of these lectins, it is of vital importance to understand common and differential features in order to search for specific inhibitors of individual members of the human galectin family. In this work we performed an integrated computational analysis of all individual members of the human galectin family. In the first place, we have built homology-based models for galectin-4 and -12 N-terminus, placental protein 13 (PP13) and PP13-like protein for which no experimental structural information is available. We have then performed classical molecular dynamics simulations of the whole 15 members family in free and ligand-bound states to analyze protein and protein-ligand interaction dynamics. Our results show that all galectins adopt the same fold, and the carbohydrate recognition domains are very similar with structural differences located in specific loops. These differences are reflected in the dynamics characteristics, where mobility differences translate into entropy values which significantly influence their ligand affinity. Thus, ligand selectivity appears to be modulated by subtle differences in the monosaccharide binding sites. Taken together, our results may contribute to the understanding, at a molecular level, of the structural and dynamical determinants that distinguish individual human galectins. 相似文献
30.
Sreelakshmi Poola Mohan Gundluru Maheshwara Reddy Nadiveedhi Madhu Sudhana Saddala Prasada Rao P. T. S. R. K. 《Phosphorus, sulfur, and silicon and the related elements》2020,195(5):409-420
AbstractA new series of α-thiazolyl aminomethylene bisphosphonates were synthesized by a three component reaction of 4-aryl substituted thiazol-2-amine with different dialkyl/aryl phosphites and triethyl orthoformate in the presence of Ag NPs (nano particles) as a catalyst under solvent free conditions. All the synthesized target compounds were characterized by 1H, 13C, 31P, mass and elemental analysis. The target compounds were screened for their in vitro antioxidant, antibacterial and antifungal activity. Molecular docking studies were also performed. The results revealed that among the synthesized compounds tetramethyl(((4-(4-methoxyphenyl)thiazol-2-yl)amino) methylene)bis(phosphonate) (5d), tetramethyl(((4-(4-fluorophenyl)thiazol-2-yl)amino) methylene) bis(phosphonate) (5h), and tetramethyl(((4-(4-bromophenyl)thiazol-2-yl)amino)methylene) bis (phosphonate) (5j) showed remarkably higher antioxidant activity by DPPH and H2O2 than the standard ascorbic acid. Compounds tetramethyl(((4-phenyl thiazol-2-yl)amino) methylene) bis(phosphonate) (5a), 5d, 5h and tetraethyl(((4-(4-bromophenyl)thiazol-2-yl) amino)methylene)bis (phosphonate) (5k) showed good antibacterial activity. 5a, 5d, and 5h also showed rather higher antifungal activity than the standard flucanozole. Computational docking methods have been used to predict how several aminomethylene bisphosphonate derivatives compete against the inhibitor BPH-1330 at the crystal enzyme structure of the 4H3A protein active site and how R and R1 influence their binding ability. 相似文献