Search results for "conformation"
showing 10 items of 1414 documents
Über polygermane
1985
Abstract [(Cl 3 CCOO)Ph 2 Ge] 2 reacts with wet acetone to give Ph 8 Ge 4 O 2 , and with dry H 2 S to give Ph 8 Ge 4 S 2 . With Na 2 S or NaHSe, Ph 4 Ge 2 Cl 2 yields Ph 8 Ge 4 S 2 and Ph 8 Ge 4 Se 2 , respectively. Only Ph 6 Ge 3 S 2 or Ph 6 Ge 3 Se 2 , but no Ph 6 Ge 3 O 2 , can be obtained from a mixture of Ph 4 Ge 2 Cl 2 , Ph 2 GeCl 2 and Na 2 S or NaHSe. The mass spectra show a high stability of the cations Ph 6 Ge 3 S 2 + and Ph 6 Ge 3 Se 2 + . The 13 C NMR phenyl signals for C( ipso ) shift to high field in the series O, S, Se and 6-membered, 5-membered rings. The crystal structures of Ph 8 Ge 4 O 2 ( R = 0.031) and Ph 6 Ge 3 S 2 ( R = 0.036) have been determined. The 6-membered ring…
Rotational Isomerism in Acetic Acid: The First Experimental Observation of the High-Energy Conformer
2003
The high-energy conformer of acetic acid (cis-AA) is produced in an Ar matrix by vibrational excitation of the OH stretching overtone of the ground conformational state (trans-AA). IR-absorption spectroscopy provides a clear identification of the reaction product. cis-AA converts back to trans-AA in a time scale of minutes at 8 K by tunneling. http://dx.doi.org/10.1021/ja038341a
Phenolic glycosides from Phagnalon rupestre.
2002
Analysis of the butanol-soluble fraction from the methanolic extract of the aerial parts of Phagnalon rupestre (Asteraceae) has led to the isolation of seven phenolic compounds. Three have been identified on the basis of their NMR spectra as new natural compounds: the lignan 7,7'-bis-(4-hydroxy-3,5-dimethoxyphenyl)-8,8'-dihydroxymethyl-tetrahydrofuran-4-O-beta-glucopyranoside (1), the prenylhydroquinone glycoside 1-O-beta-glucopyranosyl-1,4-dihydroxy-2-(3'-hydroxy-3'-methylbutyl) benzene (2) and the acetophenone glycoside 12-O-beta-glucopyranosyl-9beta,12-dihydroxytremetone (3). The known flavonoids apigenin-7-O-beta-glucoside, luteolin-7-O-beta-glucoside, luteolin-7-O-beta-glucuronide and …
Rotenoids, Flavonoids, and Chalcones from the Root Bark of Millettia usaramensis.
2015
Five new compounds, 4-O-geranylisoliquiritigenin (1), 12-dihydrousararotenoid B (2), 12-dihydrousararotenoid C (3), 4'-O-geranyl-7-hydroxyflavanone (4), and 4'-O-geranyl-7-hydroxydihydroflavanol (5), along with 12 known natural products (6-17) were isolated from the CH2Cl2/MeOH (1:1) extract of the root bark of Millettia usaramensis ssp. usaramensis by chromatographic separation. The purified metabolites were identified by NMR spectroscopic and mass spectrometric analyses, whereas their absolute configurations were established on the basis of chiroptical data and in some cases also by X-ray crystallography. The crude extract was moderately active (IC50 = 11.63 μg/mL) against the ER-negative…
Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.
2015
Highlights • The possible role of enzymatic reaction dynamical effects is examined. • Solution reactions usefully inform the issue of dynamical effects in enzymes. • Division into regions containing and away from the transition state is important. • Motions in passage to/from the transition state need not lead to dynamical effects. • Transition State Theory is usually a reasonable description of enzyme kinetics.
Synthesis, benzodiazepine receptor binding and molecular modelling of isochromeno[4,3-c]pyrazol-5(1H)-one derivatives
2012
Abstract A series of isochromeno[4,3-c]pyrazole-5(1H)-one derivatives 7b–h were prepared and tested at 10 μM for their ability to displace specific [3H]flunitrazepam from bovine brain membranes. The substitution pattern of the above derivatives was shown to influence the receptor affinity. The most active compound of the series was 7e, showing a 54% inhibition of [3H]flunitrazepam binding. Compounds 7a–d,i were compared with the known isomers chromeno[4,3-c]pyrazole-4(1H)-ones 14a–d,i, showing that the isochromene/chromene isomerism influences the activity.
Attracted or repelled?--a matter of two neurons, one pheromone binding protein, and a chiral center.
1998
Abstract Two species of scarab beetles, the Osaka beetle (Anomala osakana) and the Japanese beetle (Popillia japonica), utilize the opposite enantiomers of japonilure, (Z)-5-(1-decenyl)oxacyclopentan-2-one, as their sex pheromones. Each species produces only one of the enantiomers that functions as its own sex pheromone and as a very strong behavioral antagonist for the other species. Using an integrated approach we tested whether the discrimination of these two opposite signals is due to selective filtering by pheromone binding proteins or whether it originates in the specificity of ligand–receptor interactions. We found that the antennae of each of these two scarab species contain only a …
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the R…
2021
We here investigate the mechanism of SARS-CoV-2 3CL protease inhibition by one of the most promising families of inhibitors, those containing an aldehyde group as a warhead. These compounds are covalent inhibitors that inactivate the protease, forming a stable hemithioacetal complex. Inhibitor 11a is a potent inhibitor that has been already tested in vitro and in animals. Using a combination of classical and QM/MM simulations, we determined the binding mode of the inhibitor into the active site and the preferred rotameric state of the catalytic histidine. In the noncovalent complex, the aldehyde group is accommodated into the oxyanion hole formed by the NH main-chain groups of residues 143 …
Studies on DNA interaction of organotin(IV) complexes of meso-tetra(4-sulfonatophenyl)porphine that show cellular activity.
2016
PubMedID: 27393277 The interaction of the diorgano- and triorganotin(IV) derivatives of meso-tetra-(4-sulfonatophenyl)porphine (Me2Sn)2TPPS, (Bu2Sn)2TPPS, (Me3Sn)4TPPS and (Bu3Sn)4TPPS to natural DNA was analysed (together with free meso-tetra-(4-sulfonatophenyl)porphine (TPPS4 -) for comparison purposes). Particular attention was paid to (Bu3Sn)4TPPS, a species that shows significant cellular action. Preliminary tests were done on the solution properties of the organotin(IV) compounds (pKA and possible self-aggregation). Spectrophotometric and spectrofluorometric experiments showed that all the investigated organotin(IV) derivatives strongly interact with DNA, the binding energy depending …
1H, 13C and 15N NMR study of 2-alkylnitrosoamino-4-nitropyridines and N-oxides: An example on restricted inversion of sp3 nitrogen
2007
Abstract The 1 H, 13 C and 15 N NMR chemical shifts of seven 2-alkylnitrosoamino-4-nitropyridines and seven 2-alkylnitrosoamino-4-nitropyridine N -oxides have been assigned. The GIAO/DFT 13 C chemical shifts of energetically optimized structures have been calculated. The results were compared to the chemical shifts of previously studied 2-alkylamino and 2-alkylnitramino derivatives of 4-nitropyridine and 4-nitropyridine N -oxide. In sterically crowded ortho -substituted congener (2-ethylnitrosoamino-3-methyl-4-nitropyridine N -oxide) restricted inversion of pyramidal amino nitrogen forms a chiral center in the molecule and makes the geminal protons of N–CH 2 -moiety diastereotopic. In 5- an…