A lupane triterpenoid and other constituents of Salvia eremophila

Phytochemical investigation of the aerial parts of Salvia eremophila led to the isolation of a lupane triterpenoid, 3β, 20-dihydroxylupane-28-oic acid (1), together with eight other compounds, comprising three diterpene, two triterpene, two flavonoids and a steroidal glucoside. Their structures were elucidated by interpretation of their one-dimensional and two-dimensional NMR spectra and completed by the analysis of the HRESIMS data. Compounds 1, 2-4 and 8 were evaluated for their cytotoxicities against five human tumour cell lines. Compounds 1 and 3 hold a good potential for use in future studies due to their anti-cancer properties.     

Convenient synthesis of chlorohydrins from epoxides using zinc oxide: Application to 5,6‐epoxysitosterol

Efficient synthesis of protected and unprotected chlorohydrins has been achieved by ring opening of epoxides with acetyl/benzoyl chloride and TMSCl using a catalytic amount of ZnO as a reusable catalyst. The applicability of ZnO is further extended by performing the cleavage of the natural product 5,6‐epoxysitosterol with acetyl chloride. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:157–163, 2009; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20529     

Bioactive compounds from <Emphasis Type="Italic">Smilax excelsa</Emphasis> L.

Phytochemical investigation of EtOAc extract of Smilax excelsa has led to isolation and structure elucidation of five compounds. The structures of these compounds are established by different spectroscopic techniques including 1D and 2D-NMR, HRMS and ECD spectroscopy. The compounds were: solanesol (1), violasterol A (2), trans-resveratrol (3), 5-O-caffeoylshikimic acid (4) and 6-O-caffeoyl-β-d-fructofuranosyl-(2-1)-α-d-glucopyranoside (5). The configuration of compound 2 was established by electronic circular dichroism (ECD) spectroscopy. Meanwhile the cytotoxicity and antibacterial activity of the compounds were evaluated by MTT and MIC assays. Compounds 1 and 2 showed promising inhibition on MCF-7 cell line with IC₅₀ of 161.6 and 190.0 µM, respectively. Also compounds 2 and 3 illustrated activity against Staphylococcus aureus with MIC values of 142.5 and 136.9 µM, respectively.     

A study on the measurement of mean velocity and its convergence in molecular dynamics simulations

In many particle‐based simulations, measurement of local mean flow velocity and other continuum‐based properties are of utmost importance. Macroscopic quantities, such as mean flow velocity, temperature, and density, can be estimated by averaging the corresponding microscopic behavior of the particles. The two main subjects that should be considered in the averaging over the particles in a specific problem are spatial and temporal behaviors of them. In this paper, we study the latter. Because of the chaotic nature of the collisions among the molecules and consequently their random path, extracted macroscopic values fluctuate about their average values causing statistical errors. In this paper, an averaging method called SAM‐Modified‐CAM (SMC) will be proposed for the measurement of mean velocity that reduces statistical errors in its calculation. This proposal is based on the study conducted here on the implementations of two common averaging methods, sample‐averaged measurement (SAM) and cumulative average measurement (CAM) in molecular dynamics. In addition, convergence of mean flow velocity measurement is thoroughly discussed, and a convergence criterion is proposed for this purpose. Implementation of the proposed method in different test cases has approved its reliable performance. Copyright © 2010 John Wiley & Sons, Ltd.     

A short range many-body potential for modelling bcc metals

The problem considered is the fitting of a many-body interaction potential to bulk crystal data. A parameterisation of the potential is assumed which is based on physical considerations. The free parameters are determined by using global optimization to perform a least squares fit, to a large number of crystal properties. This has been achieved for body centered cubic (bcc) materials. The approach adopted here fits the bcc crystal structure, as the preferred minimum energy configuration for tungsten, and also fits the dimer energetics and the elastic properties of crystalline tungsten.     

Ion plated indium oxide : infrared and optical study

The high optical transparency of ion plated indium oxide combined with their mechanical hardness and good environmental stability have opened up numerous applications in the line of sophisticated optoelectronic devices. Indium is evaporated at a low oxygen pressure on to an ordinary glass substrate mounted under the cathode and biased by a r.f. generator at 13,6 M Hz. Infrared spectra are recorded in the range 5000–200 cm^?1 by A.T.R. and reflexion-absorption spectroscopy, and show between 800 and 200 cm^?1 bands due to stretching and bending modes predicted by a factor group analysis. A tentative assignment is made of the highest frequency. Last U.V. and visible spectra are discussed.     

Static charged spheres with anisotropic pressure in general relativity

We report a generalization of our earlier formalism [Pramana, 54, 663 (1998)] to obtain exact solutions of Einstein-Maxwell’s equations for static spheres filled with a charged fluid having anisotropic pressure and of null conductivity. Defining new variables: w=(4π/3)(ρ+ε)r ², u=4πξr ², v _r=4πp _r r ², v _⊥=4πp _⊥ r ²[ρ, ξ(=−(1/2)F ₁₄ F ¹⁴), p _r, p _⊥ being respectively the energy densities of matter and electrostatic fields, radial and transverse fluid pressures whereas ε denotes the eigenvalue of the conformal Weyl tensor and interpreted as the energy density of the free gravitational field], we have recast Einstein’s field equations into a form easy to integrate. Since the system is underdetermined we make the following assumptions to solve the field equations (i) u=v _r=(a ²/2κ)r ⁿ⁺², v _⊥=k ₁ v _r, w=k ₂ v _r; a ², n(>0), k ₁, k ₂ being constants with κ=((k ₁+2)/3+k ₂) and (ii) w+u=(b ²/2)r ⁿ⁺², u=v _r, v _⊥−v _r=k, with b and k as constants. In both cases the field equations are integrated completely. The first solution is regular in the metric as well as physical variables for all values of n>0. Even though the second solution contains terms like k/r ² since Q(0)=0 it is argued that the pressure anisotropy, caused by the electric flux near the centre, can be made to vanish reducing it to the generalized Cooperstock-de la Cruz solution given in [14]. The interior solutions are shown to match with the exterior Reissner-Nordstrom solution over a fixed boundary. Dedicated to Prof. F A E Pirani.     

Alcaloides steroidiques—LII Alcaloides du buxus balearica Willd.: Cycloprotobuxine-D, buxamine-E, buxaminol-E, N-isobutyryl-baleabuxidine-F, N-benzoyl-baleabuxidine-F, baleabuxoxazine-C, N-isobutyryl-baleabuxidienine-F, N-benzoyl-baleabuxidienine-F, N-isobutyryl-baleabuxaline-F

The following alkaloides have been extracted from the leaves of Buxus balearica Willd.: cyclomicrophylline-B, cycloprotobuxines A, C and D, baleabuxine (N-isobutyryl-baleabuxine-F), buxamine-E and buxaminol-E (already reported), N-isobutyryl- and N-benzoyl-baleabuxidine-F, baleabuxoxazine-C, N-isobutyryl- and N-benzoyl-baleabuxidienine-F, N-isobutyryl-baleabuxaline-F, the structures of which are proposed. The stereochemistry of baleabuxidines and baleabuxoxazines is established on the base of chemical correlations between these two groups and cyclomicrophyllines.     

Role of the ubiquitin proteasome system in Parkinson's disease

Parkinson's disease (PD) is the most common neurodegenerative movement disorder. Although a subject of intense research, the etiology of PD remains poorly understood. Recently, several lines of evidence have implicated an intimate link between aberrations in the ubiquitin proteasome system (UPS) and PD pathogenesis. Derangements of the UPS, which normally functions as a type of protein degradation machinery, lead to alterations in protein homeostasis that could conceivably promote the toxic accumulation of proteins detrimental to neuronal survival. Not surprisingly, various cellular and animal models of PD that are based on direct disruption of UPS function reproduce the most prominent features of PD. Although persuasive, new developments in the past few years have in fact raised serious questions about the link between the UPS and PD. Here I review current thoughts and controversies about their relationship and discuss whether strategies aimed at mitigating UPS dysfunction could represent rational ways to intervene in the disease. Publication history: Republished from Current BioData's Targeted Proteins database (TPdb; http://www.targetedproteinsdb.com).