Search results for " Circular dichroism"

In silico, spectroscopic, and biological insights on annelated pyrrolo[3,2-e]pyrimidines with antiproliferative activity

2013

The in silico COMPARE analysis was performed on 8-[3-(piperidino)propyl]-4,10-dimethyl-9-phenyl-6-(methylsulfanyl)-3,4-dihydropyrimido[1,2-c]pyrrolo[3,2-e]pyrimidin-2(8H)-one, a compound with promising antiproliferative activity, previously synthetized and screened against a panel of 60 human tumor cell lines. The results evidenced that this compound matches the biological properties of Chromomycin A3 and Actinomycin D, known drugs with high DNA binding affinity. Prompted by such results, a thorough spectroscopic investigation of its DNA aqueous solutions was performed, with the aim to verify its DNA-binding properties. DNA groove-binding interaction was assigned by UV-vis spectrophotometri…

Total Synthesis of (±)-Oxalicumone C and Chiral Resolution and Elucidation of Its Absolute Configuration

2014

The racemic total synthesis, the chiral resolution, and the elucidation of the absolute configuration of the natural product oxalicumone C were investigated. The goal was achieved by a synthetic strategy beginning with the synthesis of a 5-hydroxy-7-methylchromone precursor. Further modification possibilities were achieved by introduction of a vinyl moiety into the chromone, which was based on a selective iodination step in the 3-position. Further transformations furnished the racemic natural product. To determinate the absolute configuration of naturally occurring oxalicumone C, both enantiomers were separated by chiral HPLC. Comparison of the calculated and experimental vibrational circul…

Circular dichroism of magnetically induced transitions for D 2 lines of alkali atoms

2018

In this letter we study magnetic circular dichroism in alkali atoms exhibiting asymmetric behaviour of magnetically induced transitions. The magnetic field induces transitions between hyperfine levels of alkali atoms and in the range of magnetic field, the intensities of these transitions experience significant enhancement. We have inferred a general rule applicable for the D 2 lines of all alkali atoms, that is the transition intensity enhancement is around four times larger for the case of than for excitation for , whereas it is several hundreds of thousand times larger in the case of than that for polarization for . This asymmetric behaviour results in circular dichroism. For experimenta…

Assignment of Configuration in a Series of Dioxolanone-Type Secondary Metabolites fromGuignardia bidwellii- A Comparison of VCD and ECD Spectroscopy

2013

The absolute configurations of a series of phytotoxic dioxolanone-type secondary metabolites isolated from culture filtrates of the grape black rot fungus Guignardia bidwellii were determined by vibrational circular dichroism (VCD) spectroscopy in the mid-IR frequency range. Comparison of the recorded data with DFT calculations showed good agreement between experiment and theory for VCD, whereas electronic circular dichroism (ECD) data for the compounds matched poorly with the predicted spectra obtained by time-dependent DFT (TDDFT) calculations at the same level of theory.

Optical rotatory dispersion and circular dichroism of poly-L-lactide. A reply to a letter by M. Goodman and M. D'alagni (1)

1967

VCD studies on cyclic peptides assembled from L-α-amino acids and a trans-2-aminocyclopentane- or trans-2-aminocyclohexane carboxylic acid.

2010

The increasing interest in peptidomimetics of biological relevance prompted us to synthesize a series of cyclic peptides comprising trans-2-aminocyclohexane carboxylic acid (Achc) or trans-2-aminocyclopentane carboxylic acid (Acpc). NMR experiments in combination with MD calculations were performed to investigate the three-dimensional structure of the cyclic peptides. These data were compared to the conformational information obtained by electronic circular dichroism (ECD) and vibrational circular dichroism (VCD) spectroscopy. Experimental VCD spectra were compared to theoretical VCD spectra computed quantum chemically at B3LYP/6-31G(d) density functional theory (DFT) level. The good agreem…

Confinement of chiral molecules in reverse micelles: FT-IR, polarimetric and VCD investigation on the state of dimethyl tartrate in sodium bis(2-ethy…

2008

Abstract The state of d and l -dimethyl tartrate confined within dry sodium bis(2-ethylhexyl) sulfosuccinate (AOT) reverse micelles dispersed in CCl 4 has been investigated by FT-IR spectroscopy, polarimetry, and vibrational circular dichroism (VCD). Measurements have been performed at 25 °C as a function of the solubilizate-to-surfactant molar ratio ( R ) at a fixed AOT concentration (0.158 M). The analysis of experimental data is consistent with the hypothesis that both enantiomers of dimethyl tartrate are mainly entrapped in the reverse micelles and located in proximity to the surfactant head-group region. The formation of this interesting self-organized chiral nanostructure involves som…

Combined spectroscopic and theoretical analysis of the binding of a water-soluble perylene diimide to DNA/RNA polynucleotides and G-quadruplexes.

2021

We present here a combined spectroscopic and theoretical analysis of the binding of N,N’-bis(2-(1-piperazino)ethyl)-3,4,9,10-perylenetetracarboxylic acid diimide dichloride (PZPERY) to different biosubstrates. Absorbance titrations and circular dichroism experiments, melting studies and isothermal calorimetry (ITC) titrations reveal a picture where the binding to natural double-stranded DNA is very different from that to double and triple-stranded RNAs (poly(A)∙poly(U) and poly(U)∙poly(A)⁎poly(U)). As confirmed also by the structural and energetic details clarified by density functional theory (DFT) calculations, intercalation occurs for DNA, with a process driven by the combination of aggr…

Element-specific magnetic properties of Co2(Mn1−xFex)Si films probed by x-ray magnetic circular/linear dichroism

2011

Element-specific magnetic properties of epitaxial Co${}_{2}$Fe${}_{x}$Mn${}_{1\ensuremath{-}x}$Si/MgO(100) Heusler films prepared by laser ablation are measured by circular dichroism in x-ray absorption spectroscopy (XMCD). Surface and bulk magnetization of the 100-nm-thick films are equal as tested by comparing the total electron yield and transmission measurements and follow the generalized Slater-Pauling rule. For Co${}_{2}$FeSi, the large magnetization of 6 ${\ensuremath{\mu}}_{B}$ per formula unit indicates half-metallic behavior. Calculations using the local spin density approximation (LDA) result in a half-metallic band structure for this compound when an additional electron-electron…

Exchange coupling in the correlated electronic states of amorphous GdFe films

2013

The bulk sensitivity of hard x-ray photoelectron spectroscopy in combination with circularly polarized radiation of the P09 beamline at PETRA III enables the investigation of the magnetic properties of capped films. We have determined the temperature dependence of the magnetic circular dichroism in the Fe 2$p$ and in the Gd 3$d$ states in amorphous GdFe films. The magnetic dichroism reflects the stronger temperature dependence of Gd moments compared to Fe moments in agreement with mean-field models. We resolved the exchange split Gd 3${d}_{5/2}$ substates and found a significant temperature dependence of the splitting which is attributed to a temperature dependent part of the exchange energ…