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1.
Darja Fer
ej-Temeljotov Matev Kmet Darko Kocjan Sonja Kotnik Aleksander Resman Uro Urleb Katarina Verhnjak Igor Zver Janko
mitek 《Chirality》1993,5(4):288-292
Structure–interaction relationships, stereoselectivity, and solubility enhancement in inclusion compexation of β-cyclodextrins (CDs) with some racemic and enantiomerically pure 1,4-dihydropyridine derivatives (DHPs) were investigated. 1:1 and 1:2 (mole ratio) complexes were prepared and characterized by X-ray powder diffraction, differential scanning calorimetry (DSC), MS-FAB spectrometry, 1H-NMR spectroscopy, water and phase solubility. The solubility studies have revealed different complexation equilibria for optically pure DHP enantiomers, and corresponding racemic mixtures in water solutions. By means of 1H-NMR chemical shift measurements, the inclusion of aromatic fragments of racemic and enantiomerically pure DHP molecules within the cavities of different CDs was elucidated. Considerable stereoselectivity in complexation interactions was observed. The results indicate the potential use of cyclodextrins as chiral selectors for enantiomeric resolution of 1,4-DHP calcium antagonists. © 1993 Wiley-Liss, Inc. 相似文献
2.
Michal Malček Lukáš Bučinský Zuzana Barbieriková Sandra Dorotíková Dana Dvoranová Vlasta Brezová Peter Rapta Stanislav Biskupič 《Journal of molecular modeling》2016,22(10):251
Protonation in the two-electron/two-proton reduction processes of 2,6-dichlorophenolindophenolate (DCIP) is investigated combining density functional theory (DFT) and molecular dynamics (MD) methods. DCIP (anion), DCIP?– (radical anion), and DCIP2? (dianion) are considered, including the electronic structure analysis from the prospective of quantum theory of atoms and molecules (QTAIM). It is shown that oxygen on the indophenolate moiety and nitrogen are the first and/or the second proton acceptor sites and their energetic order depends on the total charge of the system. MD simulations of differently charged species interacting with the solvent molecules have been performed for methanol, water, and oxonium cation (H3O+). Methanol and water molecules are found to form only hydrogen bonds with the solute irrespective of its charge. The calculated pKa values show that the imino group of DCIPH? is a weaker acid than water. While in the case of DCIP (and DCIP?–) plus oxonium cation, proton transfer from the solvent to the solute was evidenced for both aforementioned acceptor sites. In addition, MD simulations of bulks containing 15 and 43 molecules of water around the DCIP molecule have been performed, revealing the formation of 2–4 hydrogen bonds. 相似文献
3.
Zega A Mlinsek G Solmajer T Trampus-Bakija A Stegnar M Urleb U 《Bioorganic & medicinal chemistry letters》2004,14(6):1563-1567
A series of azaphenylalanine derivatives were investigated as novel thrombin inhibitors based on the prodrug principle. By systematic structural modifications we have identified optimal groups for this series that led us to potent inhibitors of thrombin incorporating the benzamidine fragment at the P1 position, and their potentially orally active benzamidoxime prodrugs. The binding modes in the thrombin active site of two representative compounds were identified by X-ray crystallographic analysis. 相似文献
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5.
Plants are able to plastically respond to their ubiquitously heterogeneous environments; however, little is known about the
conditions under which plants are expected to avoid or confront their neighbors in dense stands, where heterogeneity is self-generated
by non-uniform growth and feedback between plant interactions and stand heterogeneity. We studied the role of plasticity for
spatial pattern-formation and the resulting stand-level fitness of clonal plants, assuming variable types of plastic behavior.
Specifically, the adaptive values of behavior ranging from pure avoidance, to neutral and pure confrontation were assessed
using a simulation model of stands of clonally growing plants with varying capacity of plastic behavior. The results demonstrated
significant effects of the type of competitive behavior on mean final densities of single-species stands at equilibrium. Density
was the lowest and aggregation was the highest in stands of purely confrontational plants, and density was highest in stands
of neutral and purely avoiding plants. When competing against a neutral photometer (i.e. non-plastic but otherwise identical
plant), the best competitors were plants that avoided their neighbors in 0.33–0.50 of the cases and were neutral otherwise.
Differences in adaptive values of individual behaviors depended both on the distance over which the environmental structure
(i.e. local density) was perceived, and on overall density. Density-independent ramet mortality profoundly changed the effectiveness
of competitive behaviors. Under high levels of mortality, avoidance was the most effective and confrontation the least effective
behavior. The results indicate that individual-based behaviors might affect higher organizational levels, and that their reciprocal
interactions with resource levels and patchiness, and responsiveness to density-independent mortality might generate higher-order
feedbacks that intricately affect the fate of individual ramets and the patterning of whole stands and communities. 相似文献
6.
Recently, the gene coding for a new beta-glucuronidase enzyme has been identified and cloned from Streptococcus equi subsp. zooepidemicus. This is another report of a beta-glucuronidase gene cloned from bacterial species. The ORF Finder analysis of a sequenced
DNA (EMBL, AJ890474) revealed a presence of 1,785 bp large ORF potentially coding for a 594 aa protein. Three protein families
in (Pfam) domains were identified using the Conserved Domain Database (CDD) analysis: Pfam 02836, glycosyl hydrolases family
2, triose phosphate isomerase (TIM) barrel domain; Pfam 02837, glycosyl hydrolases family 2, sugar binding domain; and Pfam
00703, glycosyl hydrolases family 2, immunoglobulin-like beta-sandwich domain. To gain more insight into the enzymatic activity,
the domains were used to generate a bootstrapped unrooted distance tree using ClustalX. The calculated distances for two domains,
TIM barrel domain, and sugar-binding domain were comparable and exhibited similarity pattern based on function and thus being
in accordance with recently published works confirming beta-glucuronidase activity of the enzyme. The calculated distances
and the tree arrangement in the case of centrally positioned immonoglobulin-like beta-sandwich domain were somewhat higher
when compared to other two domains but clustering with other beta-glucuronidases was rather clear. Nine proteins, including
beta-glucuronidases, beta-galactosidase, and mannosidase were selected for multiple alignment and subsequent distance tree
creation. 相似文献
7.
The aim of this study was to estimate genetic diversity and assess its importance for plant fitness in a species belonging
to the most endangered species in Europe, Dracocephalum austriacum L., and to select the most valuable populations for conservation of genetic diversity within the species in the studied regions.
We analyzed allozyme variation of 12 populations in three distinct regions (Czech Karst, Moravia and Slovak Karst) in Central
Europe. The results showed high genetic diversity within populations (80.14%) and relatively low differentiation among populations
within regions (9.42%) and between regions (10.45%). Seed production was significantly higher in larger, genetically more
diverse and less inbred populations. The results suggest that genetic diversity has important effect on seed production in
this species and thus can be expected to have strong direct consequences for plant fitness and vitality of the whole populations.
They also show large variation in genetic diversity between populations and indicate which populations should get a priority
in attempts to conserve all the genetic diversity within the region. 相似文献
8.
Marcela Kovářová Kristýna Bartůňková Tomáš Frantík Helena Koblihová Kateřina Prchalová Miroslav Vosátka 《BMC plant biology》2010,10(1):19
Background
Japanese knotweed, Reynoutria japonica, is known for its high growth rate, even on adverse substrates, and for containing organic substances that are beneficial to human health. Its hybrid, Reynoutria × bohemica, was described in the Czech Republic in 1983 and has been widespread ever since. We examined whether Reynoutria × bohemica as a medicinal plant providing stilbenes and emodin, can be cultivated in spoil bank substrates and hence in the coalmine spoil banks changed into arable fields. We designed a pot experiment and a field experiment to assess the effects of various factors on the growth efficiency of Reynoutria × bohemica on clayish substrates and on the production of stilbenes and emodin in this plant. 相似文献9.
Kotnik M Humljan J Contreras-Martel C Oblak M Kristan K Hervé M Blanot D Urleb U Gobec S Dessen A Solmajer T 《Journal of molecular biology》2007,370(1):107-115
Mur ligases play an essential role in the intracellular biosynthesis of bacterial peptidoglycan, the main component of the bacterial cell wall, and represent attractive targets for the design of novel antibacterials. UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD) catalyses the addition of D-glutamic acid to the cytoplasmic intermediate UDP-N-acetylmuramoyl-L-alanine (UMA) and is the second in the series of Mur ligases. MurD ligase is highly stereospecific for its substrate, D-glutamic acid (D-Glu). Here, we report the high resolution crystal structures of MurD in complexes with two novel inhibitors designed to mimic the transition state of the reaction, which contain either the D-Glu or the L-Glu moiety. The binding modes of N-sulfonyl-D-Glu and N-sulfonyl-L-Glu derivatives were also characterised kinetically. The results of this study represent an excellent starting point for further development of novel inhibitors of this enzyme. 相似文献
10.
The phylogenetic status of brown trout Salmo trutta L 1758 in Sicily is uncertain as some reports describe these trout as S. macrostigma or S. cettii on one hand while other, contradictory reports imply a hatchery origin on the other. In order to clarify this situation,
we performed sequence analysis of the mtDNA control region and restriction fragment analysis of the nuclear lactate dehydrogenase
(LDH-C1*) gene. A single mitochondrial haplotype (At-s6) found previously in brown trout in Morocco, and two alleles at LDH-C1* (the ancestral*100, at a high frequency, and *90) were revealed. Our results suggest that Sicilian brown trout are native and that they probably colonized Sicily from west
to east in an expansion, from the Atlantic Ocean basin, along the North-West African coast.
Handling editor: C. Sturmbauer 相似文献