Chemical Profile of Lipophilic Fractions of Different Parts of Zizyphus lotus L. by GC-MS and Evaluation of Their Antiproliferative and Antibacterial Activities.

Zizyphus lotus L. is a perennial shrub particularly used in Algerian folk medicine, but little is known concerning the lipophilic compounds in the most frequently used parts, namely, root bark, pulp, leaves and seeds, which are associated with health benefits. In this vein, the lipophilic fractions of these morphological parts of Z. lotus from Morocco were studied by gas chromatography-mass spectrometry (GC-MS), and their antiproliferative and antimicrobial activities were evaluated. GC-MS analysis allowed the identification and quantification of 99 lipophilic compounds, including fatty acids, long-chain aliphatic alcohols, pentacyclic triterpenic compounds, sterols, monoglycerides, aromatic compounds and other minor components. Lipophilic extracts of pulp, leaves and seeds were revealed to be mainly composed of fatty acids, representing 54.3-88.6% of the total compounds detected. The leaves and seeds were particularly rich in unsaturated fatty acids, namely, (9Z,12Z)-octadeca-9,12-dienoic acid (2431 mg kg-1 of dry weight) and (9Z)-octadec-9-enoic acid (6255 mg kg-1 of dry weight). In contrast, root bark contained a high content of pentacyclic triterpenic compounds, particularly betulinic acid, accounting for 9838 mg kg-1 of dry weight. Root bark extract showed promising antiproliferative activity against a triple-negative breast cancer cell line, MDA-MB-231, with a half-maximal inhibitory concentration (IC50) = 4.23 ± 0.18 µg mL-1 of extract. Leaf extract displayed interesting antimicrobial activity against Escherichia coli, methicillin-sensitive Staphylococcus aureus and Staphylococcus epidermis, presenting minimum inhibitory concentration (MIC) values from 1024 to 2048 µg mL-1 of extract. Our results demonstrate that Zizyphus lotus L. is a source of promising bioactive components, which can be exploited as natural ingredients in pharmaceutical formulations.

Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods.

Motivated by the use of chitosan (Ch), and cellulose acetate (AC) as organic matrices in several therapeutic drugs, a theoretical study has been elaborated through the density functional theory method (DFT) to investigate the interaction mechanism between two essential ions for the human body Ca2+, K+ and two organic matrices chitosan (Ch), and cellulose acetate (AC). Many physical and chemical aspects have been carried out after the achievement of structural optimization. This involves structural parameters, molecular electrostatic potential (MEPs), interaction energy, reactivity indexes, frontier molecular orbitals (FMOs), quantum theory atoms in molecules (QTAIM) analysis, and non-covalent interaction (NCI) analysis. The results of FMOs, MEPs, and reactivity index studies have revealed that the site of interaction can be predicted. The calculation of electron interaction energies shows that those ions interact with the matrix of AC and Ch. Concretely, the Ca2+ ion interacted efficiently with the AC matrix. The structural analysis results show that the interaction of Ch and ions appear spontaneously (ΔG < 0) while the interaction of AC and ions (ΔG >0) requires more energy to occur. Finally, the QTAIM analysis data indicates that the interactions of AC-ions and Ch-ions are non-covalent presenting an electrostatic character.

Crystal structure and Hirshfeld surface analysis of 3,4-di-hydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione.

The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra-quinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the mol-ecules are linked by C-H⋯O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through π-π and C=O⋯π inter-actions to generate a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to investigate inter-molecular inter-actions in the solid-state: the most important contributions are from H⋯H (43.0%), H⋯O/O⋯H (27%), H⋯C/C⋯H (13.8%) and C⋯C (12.4%) contacts.

Characterization and thermal conductivity of cellulose based composite xerogels.

This article is based on the elaboration of different combinations of cellulose based xerogel, derived from orange trees, while incorporating mineral and organic fillers such as cellulose nanocrystals (CNC) or olive pomace for a potential use in the field of thermal insulation. The main objective of this study is the creation of an insulating material with developed thermal properties and low thermal conductivity λ by referring to the evaporation technic, while using the technic of the hot plate evolving in a non-stationary regime, which allow developing a simple and inexpensive method with fillers (organic and inorganic) leading to xerogels with higher thermal properties. In addition, a characterization system incorporated in analytical technics such as X-ray diffraction (XRD), scanning electron microscopy (SEM) or optical microscope can highlight the morphological and structural properties, which allow showing a certain alliance between the morphological and geometrical characteristics of the fillers and the control of physical, thermal properties of the xerogels.