Chemical composition and anticandidal properties of the essential oil isolated from aerial parts of Cotula cinerea: a rare and threatened medicinal plant in Morocco

The chemical composition and anticandidal properties of the essential oil of Moroccan Cotula cinerea aerial parts have been examined. GC-MS data were used to identify 24 constituents. Oxygenated monoterpenes constituted the main fraction with trans-thujone (41.4%), cis-verbenyl acetate (24.7%), 1,8-cineole (8.2%) and camphor (5.5%) as the major components. The anticandidal activity of the essential oil was evaluated using a panel of human pathogenic fungi (Candida albicans CCMM L4 and CCMM L5, C. krusei CCMM L10, C. glabrata CCMM L7 and C. parapsilosis CCMM L18). The oil showed high anticandidal activity against all investigated strains with minimal inhibitory concentrations of 3.2 to 4.7 mg/mL depending on the tested yeast and 5.9 mg/mL as a minimal candidicidal concentration value. These findings add significant information to the pharmacological activity of Cotula cinerea essential oil, which may present a good alternative to antibiotics for the treatment of resistant strains of Candida.     

Theoretical investigation study based on PM3MM and ONIOM2 calculations of β-Cyclodextrin complexes with diphenylamine

The inclusion complex of β-cyclodextrin (β-CD) and diphenylamine (DPA) was investigated by using PM3MM, DFT, HF and ONIOM2 methods. The most stable structure was obtained at the optimum position and angle. The results indicate that the inclusion complex formed by DPA entering into the cavity of β-CD from its wide side (the secondary hydroxyl group side) is more stable than that formed by DPA entering into the cavity of β-CD from its narrow side (the primary hydroxyl group side). The structures show the presence of several intermolecular hydrogen bond interactions that were studied on the basis of natural bonding orbital (NBO) analysis, employed to quantify the donor–acceptor interactions between diphenylamine and β-CD. A study of these complexes in solution was carried out using the CPCM model to examine the influence of solvation on the stability of the diphenylamine β-CD complex.     

State-to-state dissociation–recombination and chemical exchange rate coefficients in excited diatomic gas flows

In this paper, simple analytical state-to-state rate coefficients for the dissociation–recombination and chemical exchange reactions are presented on the basis of kinetic theory in nonequilibrium excited diatomic gases. They take into account the excited vibrational and electronic states of the chemical species and are expressed according to the preferential character of the chemical reactions. Evolution of these rate coefficients varying according to the translational temperature, bringing into play molecules CO and C₂, are discussed.     

A state-of-the-art review of the X-FEM for computational fracture mechanics

This paper presents a review of the extended finite element method X-FEM for computational fracture mechanics. The work is dedicated to discussing the basic ideas and formulation for the newly developed X-FEM method. The advantage of the method is that the element topology need not conform to the surfaces of the cracks. Moreover, X-FEM coupled with LSM makes possible the accurate solution of engineering problems in complex domains, which may be practically impossible to solve using the standard finite element method.     

Discovery and preliminary SAR of 5-arylidene-2,2-dimethyl-1,3-dioxane- 4,6-diones as platelet aggregation inhibitors

We herein document the discovery of 5-arylidene-2,2-dimethyl-1,3-dioxane-4,6-diones as a novel family of platelet aggregation inhibitors. The preliminary optimization study enabled us to establish the most salient features of the structure-activity relationships in this series as well as to identify novel derivatives that are upto 60 times more potent than the hit structure 1 and slightly superior to the reference drug Milrinone.     

Global properties of invariant measures

We study global regularity properties of invariant measures associated with second order differential operators in R^N. Under suitable conditions, we prove global boundedness of the density, Sobolev regularity, a Harnack inequality and pointwise upper and lower bounds.