Lupane triterpenoids from Acacia mellifera with cytotoxic activity

Three new pentacyclic triterpenoids: (20R)-3-oxolupan-30-al (1), (20S)-3-oxolupan-30-al (2) and (20R)-28-hydroxylupen-30-al-3-one (3), along with (20S)-3beta-hydroxylupan-30-al (4), the latter previously described as a constituent of an epimeric mixture, were isolated from Acacia mellifera. In addition, the known metabolites 30-hydroxylup-20-(29)-en-3-one (5), 30-hydroxylup-20-(29)-en-3beta-ol (6), atranorin, methyl 2,4-dihydroxy-3,6 dimethyl benzoate, sitosterol-3beta-O-glucoside and linoleic acid were found in the analyzed plant species for the first time. The structures of the new metabolites were elucidated by extensive spectroscopic analyses and their relative stereochemistry was determined by NOESY experiments. The new metabolite 3 exhibited significant cytotoxic activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma.     

Stabilization and relative phase effects in a dichromatically driven diatomic Morse molecule: interpretation based on nonlinear classical dynamics

The dissociation dynamics of a dichromatically laser-driven diatomic Morse molecule vibrating in the ground state is investigated by applying tools of the nonlinear theory of classical Hamiltonian systems. Emphasis is placed on the role of the relative phase of the two fields, phi. First, it is found that, just like in quantum mechanics, there is dependence of the dissociation probability on phi. Then, it is demonstrated that addition of the second laser leads to suppression of probability (stabilization), when the intensity of the first laser is kept constant just above or below the single laser dissociation threshold. This "chemical bond hardening" diminishes as phi increases. These effects are investigated and interpreted in terms of modifications in phase space topology. Variations of phi as well as of the intensity of the second laser may cause (i) appearance/disappearance of the stability island corresponding to the common resonance with the lowest energy and (ii) deformation and movement of the region of Kolmogorov-Arnold-Moser tori that survive from the undriven system. The latter is the main origin in phase space of stabilization and phi dependence. Finally, it is shown that the use of short laser pulses enhances both effects.     

An initial- and boundary-value problem for a model equation for propagation of long waves

An initial- and boundary-value problem for a model equation for small-amplitude long waves is shown to be well-posed. The model has the form u_t + u_x + uu_x ? vu_xx ? α²u_xxt = 0, where x? [0, 1] and t ? 0. The solution u = u(x, t) is specified at t = 0 and on the two boundaries x = 0 and x = 1. Unique classical solutions are shown to exist, which depend continuously on variations of the specified data within appropriate function classes.     

A Mn36Ni4 'loop-of-loops-and-supertetrahedra' aggregate possessing a high S(T) = 26 ± 1 spin ground state

The initial use of 1,3-propanediol in mixed Mn/3d cluster chemistry has led to a Mn(III)(28)Mn(II)(8)Ni(II)(4) molecular aggregate which consists of two Mn(III)(8)Ni(2) loops and two Mn(III)(6)Mn(II)(4) supertetrahedral units and displays a high ground spin state value S(T) = 26 ± 1.     

Dynamical properties of magnetized two-dimensional one-component plasma

Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.     

Variational Bound States of Screened Potentials

Anumber of years ago, a calculational scheme was introduced by Stubbins [Phys. Rev. A48, 220 (1993)] to compute the energies of both the Hulthén and Yukawa potentials. The method introduces a particular ansatz for solving the Schrödinger equation with screened Coulomb type potentials. In this work, we wish to review the method of Stubbins and to show that it is, in fact, equivalent and a subset of a more systematic (and hence more useful) variational scheme [Zhou et al. Phys. Rev. A51, 3337 (1995)]. This variational approach involves the construction of a basis by taking derivatives of the variational parameters of the system. The eigenvalues of the Hamiltonian matrix are then minimized with respect to these parameters yielding a “best guess” upper bound on the energies.     

Cyclic voltammetry characterization of a La0.8Sr0.2Co0.2Fe0.8O3 − δ electrode interfaced to CGO/YSZ

The electrochemical characteristics of a La_0.8Sr_0.2Co_0.2Fe_0.8O_3 − δ cathode electrode interfaced to the CGO layer of a double layer CGO/YSZ electrolyte were studied using cyclic voltammetry, at temperatures of 600 to 850 °C and under oxygen partial pressures ranging from 0.07 to 21 kPa. The aim was to identify the electrochemical processes taking place under cathodic polarization on the basis of differences in the features of the cyclic voltammograms with changing conditions. Depending on temperature, sweep rate and oxygen partial pressure, current peaks appeared both in the forward and backward scans. Furthermore, reversed hysteresis was observed, i.e. higher currents in the backward scan than in the forward scan, with increasing oxygen partial pressure and decreasing temperature. The observed behavior was related to the electrochemical redox of B-sites and concomitant stoichiometry change as well as to the competing reaction of electrochemical oxygen redox, taking also into account the competitive action of chemical reactions occurring in the presence of gaseous oxygen.     

Dilospiranes A and B: diterpenes featuring novel carbocyclic units from the brown alga Dilophus spiralis

Dilospiranes A and B (1 and 2), two diterpenes featuring unprecedented carbocycles, were isolated from the organic extract of the brown alga Dilophus spiralis, collected from the coast of Elafonissos Island, Greece. The structures and the relative configurations of the isolated natural products were determined on the basis of extensive analyses of their spectroscopic data.     

Pharmacophore-driven identification of PPARγ agonists from natural sources

In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPARγ. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medicine. From the resulting hits, we selected methyl oleanonate, a compound found, among others, in Pistacia lentiscus var. Chia oleoresin (Chios mastic gum). The acid of methyl oleanonate, oleanonic acid, was identified as a PPARγ agonist through bioassay-guided chromatographic fractionations of Chios mastic gum fractions, whereas some other sub-fractions exhibited also biological activity towards PPARγ. The results from the present work are two-fold: on the one hand we demonstrate that the pharmacophore model we developed is able to select novel ligand scaffolds that act as PPARγ agonists; while at the same time it manifests that natural products are highly relevant for use in virtual screening-based drug discovery.