Search results for "405"
showing 10 items of 3208 documents
Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of…
2021
The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed…
Chasing Weak Forces: Hierarchically Assembled Helicates as a Probe for the Evaluation of the Energetics of Weak Interactions.
2017
London dispersion forces are the weakest interactions between molecules. Because of this, their influence on chemical processes is often low, but can definitely not be ignored, and even becomes important in cases of molecules with large contact surfaces. Hierarchically assembled dinuclear titanium(IV) helicates represent a rare example in which the direct observation of London dispersion forces is possible in solution even in the presence of strong cohesive solvent effects. Hereby, the dispersion forces do not unlimitedly support the formation of the dimeric complexes. Although they have some favorable enthalpic contribution to the dimerization of the monomeric complex units, large flexible…
Discovery of a new class of sortase a transpeptidase inhibitors to tackle gram-positive pathogens: 2-(2-phenylhydrazinylidene)alkanoic acids and rela…
2016
A FRET-based random screening assay was used to generate hit compounds as sortase A inhibitors that allowed us to identify ethyl 3-oxo-2-(2-phenylhydrazinylidene)butanoate as an example of a new class of sortase A inhibitors. Other analogues were generated by changing the ethoxycarbonyl function for a carboxy, cyano or amide group, or introducing substituents in the phenyl ring of the ester and acid derivatives. The most active derivative found was 3-oxo-2-(2-(3,4dichlorophenyl)hydrazinylidene)butanoic acid (2b), showing an IC50 value of 50 µM. For a preliminary assessment of their antivirulence properties the new derivatives were tested for their antibiofilm activity. The most active compo…
BODIPY atropisomer interconversion, face discrimination, and superstructure appending
2016
International audience; A strategy was developed to append sterically hindered apical pickets on both faces of the BODIPY platform to prevent stacking and aggregation. Ortho-substitution of both the meso-phenyl ring and the boron-bound catechol affords the right directionality to append pickets, achieve face discrimination, featuring two inter-convertible atropisomers, and is reminiscent of the picket-fence strategy in porphyrins.
Spin Crossover and Long-Lived Excited States in a Reduced Molecular Ruby.
2020
Abstract The chromium(III) complex [CrIII(ddpd)2]3+ (molecular ruby; ddpd=N,N′‐dimethyl‐N,N′‐dipyridine‐2‐yl‐pyridine‐2,6‐diamine) is reduced to the genuine chromium(II) complex [CrII(ddpd)2]2+ with d4 electron configuration. This reduced molecular ruby represents one of the very few chromium(II) complexes showing spin crossover (SCO). The reversible SCO is gradual with T 1/2 around room temperature. The low‐spin and high‐spin chromium(II) isomers exhibit distinct spectroscopic and structural properties (UV/Vis/NIR, IR, EPR spectroscopies, single‐crystal XRD). Excitation of [CrII(ddpd)2]2+ with UV light at 20 and 290 K generates electronically excited states with microsecond lifetimes. This…
Compared Binding Properties between Resveratrol and Other Polyphenols to Plasmatic Albumin: Consequences for the Health Protecting Effect of Dietary …
2014
International audience; Phytophenols are considered to have beneficial effects towards human physiology. They are food microcomponents with potent chemopreventive properties towards the most three frequent contemporary human diseases, e.g., cardiovascular alterations, cancer and neurodegenerative pathologies. Related to this, the plasmatic form and plasmatic level of plant polyphenols in the body circulation are crucial for their efficiency. Thus, determinations of the binding process of resveratrol and of common flavonoids produced by major edible plants, berries and fruits to plasma proteins are essential. The interactions between resveratrol and albumin, a major plasma protein, were comp…
Crystal structure and Hirshfeld surface analysis of [N(CH3)4][2,2′-Fe(1,7-closo-C2B9H11)2]
2017
Abstract This work investigates the meta -ferrabis(dicarbollide) anion that was isolated as salt of tetramethylammonium. The structure of the obtained crystal consisted of discrete [2,2′-Fe(1,7- closo -C 2 B 9 H 11 ) 2 ] − anions and disordered [N(CH 3 ) 4 ] + cations. The anion had a considerable chemical stability ensured by ionic and Van der Waals interactions. Thus, Hirshfeld surfaces and fingerprint plot were used to visualize, explore, and quantify intermolecular interactions in the crystal lattice of the title compound. This investigation proved that close contacts were dominated by H⋯H interactions.
Chemical composition of the essential oil of Centaurea grinensis Reuter and Centaurea apiculata Ledeb: Growing wild in Croatia and Bulgaria, respecti…
2016
AbstractIn the present study, the chemical composition of the essential oils from aerial parts of Centaurea grinensis Reuter (K) collected at Žuta Lova, near Senj (Croatia), and aerial parts (L1) and flowers (L2) of C. apiculata Ledeb. collected near Rebro village, near Breznik town, Znepole Region (Bulgaria), both belonging to subgenus Lopholoma (Cass.) Dobrocz, was evaluated by GC and GC-MS. The main components of K were 4-vinyl guaiacol (21.5%), hexadecanoic acid (16.2%), acetophenone (12.5%). Caryophyllene oxide (15.8%) together with sphathulenol (14.5%) and humulene epoxide II (9.4%) were recognized as the main constituent of both the aerial part (L1) and flowers (L2) of C. apiculata. …
Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives
2017
Electron-accepting properties of the nitro group were studied in a series of meta- and para-X-substituted nitrobenzene derivatives (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, COCl, NO2, NO). For this purpose Hammett-like approaches were applied based on quantum chemistry modeling; the B3LYP/6-311++ G(d,p) method was used. The substituent effect (SE) was characterized by the mutually interrelated descriptors: the charge of the substituent active region, cSAR(X), and substituent effect stabilization energy, SESE, as well as substituent constants, σ. Classical SE is realized by dependences of the structural parameters of the nitro group (ONO angle and NO bond lengt…
1,2,6-Thiadiazine 1-Oxides: Unsaturated Three-Dimensional S,N-Heterocycles from Sulfonimidamides.
2020
Unprecedented three-dimensional 1,2,6-thiadiazine 1-oxides have been prepared by an aza-Michael-addition/cyclization/condensation reaction sequence starting from sulfonimidamides and propargyl ketones. The products have been further functionalized by standard cross-coupling reactions, selective bromination of the heterocyclic ring, and conversion into a β-hydroxy substituted derivative. A representative product was characterized by single-crystal X-ray structure analysis. peerReviewed