Circular dichroism and theoretical studies on the inclusion of the antimalarian drug Licochalcone-A in β-cyclodextrin

The Induced Circular Dichroism of the complex formed by inclusion of Licochalcone-A (a powerful antimalarian of natural origin) and β-cyclodextrin was measured and calculated. The association constant was determined by titration experiments of ICD and fluorescence. The lowest energy conformations of the complex were obtained through docking procedures and their Circular Dichroism was evaluated within the Tinoco framework. The geometry of the complex was found to be consistent with the main experimental features.     

The interaction of biliverdin and its dimethyl ester with superoxide ion

Bilin-1,19(21H,24H)-diones interact with O₂·- in DMSO giving rise to adducts showing charge-transfer character. This reaction can be reversed by addition of O₂·- consuming compounds. The O₂·-biliverdin dimethyl ester adduct collapses partially to 10-oxobilirubin dimethyl ester when treated with thiourea and 2-mercaptoethanol.     

Circular‐Dichroism Studies on Artemisinin and Epiartemisinin and Their β‐Cyclodextrin Complexes in Solution

The circular dichroism (CD) spectra of the powerful antimalarian active principle artemisinin (ART; 1 ) from Artemisia annua, and of epiartemisinin (EPI, 2), its C(7) epimer, were studied in solution in the presence and absence of β‐cyclodextrin (β‐cd). A significant inversion of sign in the region of the second electronic transition was detected. The rotational strengths were successfully calculated within the time‐dependent density functional theory (DFT), which enabled us to establish a correlation between the molecular recognition and the biological acitivities of the two isomers.     

Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution

Molecular dynamics simulations were carried out in the presence of 2380 water molecules (TIP3P) to explore the conformational preferences of 3,9-dimethoxy-4-prenylpterocarpan (bitucarpin A) and 3,9-dihydroxy-4,8-diprenylpterocarpan (erybraedin C) and the H-bond network around them, using the empirical general AMBER force field (GAFF). Specific angle and torsional parameters have been improved in order to match the geometries of the minimum energy structures obtained from an earlier DFT/ab initio study in vacuo, taking into account a few configurations [Alagona, G.; Ghio, C.; Monti, S. Phys. Chem. Chem. Phys. 2004, 6, 2849-2857]. RESP partial charges were assigned to reproduce the electrostatic potential determined at the HF/6-31G level of theory. The analysis of trajectories allowed the conformations of bitucarpin and erybraedin as well as the distribution of water molecules around them to be elucidated. During one of the simulations only, the scaffold of erybraedin undergoes interconversion from its most stable Ht conformation to the Ot one and vice versa. Radial distribution functions, coordination numbers, and angular distributions put forward the extent of solvent structure and the hydrogen bonding behavior of their various (methoxy, hydroxyl, or ethereal) oxygen atoms. The distribution of solvent molecules in the first and second solvation shells as well as the residence times for the different solute-solvent interacting sites have been considered.     

Preparation and self-assembly of chiral porphyrin diads on the gold electrodes of quartz crystal microbalances: a novel potential approach to the development of enantioselective chemical sensors

Porphyrin diad 1 was synthesized by reaction of the acyl chloride of porphyrin 2 and trans-1,2-dithiane-4,5-diol. The Co complex of this diad was studied as a potential enantioselective receptor for chiral recognition in solution and in the solid state. In solution both enantiomers of limonene induce significant changes in the visible and circular dichroism (CD) spectra of [Co2(1)], while a different behavior is observed in the case of the enantiomeric pair of trans-1,2-diaminocyclohexane. A different efficiency of [Co2(1)] chiral recognition is obtained for these compounds, with a remarkable degree of enantiodiscrimination observed in the case of limonene. Self-assembled monolayers of [Co2(1)] were deposited onto the gold electrodes of quartz crystal microbalances to be used as sensing materials of nanogravimetric sensors operating in the gas phase. The enantiodiscrimination properties of these sensors towards the enantiomeric pairs of chiral analytes have been studied. While in the case of analytes bearing donor ligand atoms we did not observe a remarkable enantioselectivity, a significant degree of chiral discrimination was observed in the case of limonene; this result is particularly encouraging for the potential development of enantioselective chemical sensors for use in an array configuration.     

Extremal Curves in Nilpotent Lie Groups

We classify extremal curves in free nilpotent Lie groups. The classification is obtained via an explicit integration of the adjoint equation in Pontryagin maximum principle. It turns out that abnormal extremals are precisely the horizontal curves contained in algebraic varieties of a specific type. We also extend the results to the nonfree case.     

M?ssbauer spectroscopic study of iron�Cnickel nitrides thin films prepared by ion beam assisted deposition

An overview is given of the present status of parity violation tests in neutron decay and nuclear beta decay. Prospects for improved and new measurements are discussed as well.     

Label-Free Quantitative Proteomics to Explore the Action Mechanism of the Pharmaceutical-Grade Triticum vulgare Extract in Speeding Up Keratinocyte Healing

Plant extracts have shown beneficial properties in terms of skin repair, promoting wound healing through a plethora of mechanisms. In particular, the poly-/oligosaccharidic aqueous extract of Triticum vulgare (TVE), as well as TVE-based products, shows interesting biological assets, hastening wound repair. Indeed, TVE acts in the treatment of tissue regeneration mainly on decubitus and venous leg ulcers. Moreover, on scratched monolayers, TVE prompts HaCat cell migration, correctly modulating the expression of metalloproteases toward a physiological matrix remodeling. Here, using the same HaCat-based in vitro scratch model, the TVE effect has been investigated thanks to an LFQ proteomic analysis of HaCat secretomes and immunoblotting. Indeed, the unbiased TVE effect on secreted proteins has not yet been fully understood, and it could be helpful to obtain a comprehensive picture of its bio-pharmacological profile. It has emerged that TVE treatment induces significant up-regulation of several proteins in the secretome (153 to be exact) whereas only a few were down-regulated (72 to be exact). Interestingly, many of the up-regulated proteins are implicated in promoting wound-healing-related processes, such as modulating cell–cell interaction and communication, cell proliferation and differentiation, and prompting cell adhesion and migration.     

Auger electron emission in proton-induced interactions in living matter: A TILDA-V Monte Carlo tracking

The present work focuses on studying the contribution of the Auger electron emission in proton-induced interactions in biological matter. The Monte Carlo track-structure code, TILDA-V, was then used for modeling the protons beams of 10 keV to 100 MeV in biological matter, namely, water vapor and hydrated DNA. The main ionizing processes are described by means of an extensive set of ab initio differential and total cross sections computed within a quantum-mechanical CDW-EIS approximation.