Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1H-pyrazolo-[3,4-d]pyrimidine.

The pyrazolo-pyrimidine moiety in the title mol-ecule, C13H12N4S, is planar with the methyl-sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol-ecule an approximate L shape. In the crystal, C-H⋯π(ring) inter-actions and C-H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π-π inter-actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.

Chemical Composition and Geographic Variation of Cold Pressed Balanites aegyptiaca Kernel Oil.

With the increasing impacts of climate change, establishing more sustainable and robust plants such as desert dates (Balanites aegyptiaca) seems to be necessary. Known for its resilience in arid conditions, this tree has the potential to become a more important food source, particularly for its potential to yield edible oil. This study characterized Balanites kernel oil (BKO) as a promising oil source in arid regions, studying the influence of geographical origin and environmental factors. Moroccan and Sudanese BKO samples were analyzed and compared with Mauritanian BKO. In the fatty acid profile, unsaturated fatty acids constituted over 70% of the BKO profile, with a predominance of linoleic acid (Li), oleic acid (Ol), palmitic acid (Pa), and stearic acid (St). Consequently, the predominant triacylglycerols were PaLiLi, PaLiOl, LiLiOl, OlLiOl, and StLiOl. α-Tocopherol dominated the tocochromanol composition (324 to 607 mg/kg), followed by γ-tocopherol (120 to 226 mg/kg), constituting 90% of the total tocochromanols. The total phytosterol content in BKO ranged from 871 to 2218 mg/kg oil, with ß-sitosterol dominating (58% to 74%). Principal Component Analysis revealed that the geographical origin significantly influences BKO composition, emphasizing environmental factors, particularly water deficit and/or temperatures. Notably, Moroccan BKO collected from an area characterized by high aridity and relatively low winter temperatures, showcased a unique profile in fatty acid, phytosterols, and tocochromanols. The valorization of BKO presents an opportunity for local agricultural development in arid regions and a role model for plant development and agricultural practices in other parts of the world.

Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hy-droxy-5-methyl-1H-pyrazol-4-yl)-3-phen-yl-propano-ate.

The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (P ), although the trans disposition of substituents about the central C-C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N-H⋯N hydrogen bonds form chains of mol-ecules extending along the c-axis direction that are connected by inversion-related pairs of O-H⋯N into ribbons. The ribbons are linked by C-H⋯π(ring) inter-actions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (45.9%), H⋯N/N⋯H (23.3%), H⋯C/C⋯H (16.2%) and H⋯O/O⋯H (12.3%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94 Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

Exploring the wound-healing and antimicrobial potential of Dittrichia viscosa L lipidic extract: Chemical composition and in vivo evaluation.

Dittrichia viscosa belongs to the Dittrichia genus, it grows abundantly in the east and northeast of Morocco, and traditionally its fresh leaves are crushed and given for topical application after burns, wounds, and infections. In this study, we examine the wound-healing activity of Dittrichia viscosa lipidic extract in vivo, assess its anti-microbial effect, and explore the specific compounds that contribute to these effects. To assess the effectiveness of wound healing, a burn-induced wound model was employed in Wistar rats, and the levels of hydroxyproline as well as histopathological changes in the skin tissues were evaluated. Furthermore, the antimicrobial potential against Bacillus subtilis, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Candida albicans, Candida glabrata, and Malassezia furfur was investigated using the agar disc diffusion method. Gas Chromatography-mass spectrometry (GC-MS) and high-performance liquid chromatography (HPLC) techniques were employed to analyze the composition of fatty acids, phytosterols, and tocopherols. Topical application of Dittrichia viscosa lipidic fraction ointment exhibited significant improvements in wound contraction, achieving an impressive rate of 82% within 21 days. Additionally, the lipidic extract of Dittrichia viscosa displayed notable efficacy against various microbial strains, including Candida albicans (25.07 ± 0.2), Candida glabrata (24 ± 0.6), and Malassezia furfur (22 ± 0.7). The primary fatty acids identified in the sample were linolenic acid (58.95% ± 0), oleic acid (16.75% ±0.04), and linoleic acid (11.97% ± 0.1). Notably, the sample contained significant amounts of γ-Tocopherols (732.08 ± 21mg/kg), while the sterol fraction primarily consisted of 7-Campesterol (1937 ± 0 mg/kg), 7-ß-Sitosterol (1621 ± 0 mg/kg), and Stigmasterol (1439 ± 26 mg/kg). By its richness in active compound content, Dittrichia viscosa effectively accelerates wound healing while safeguarding against microbial infections.

Synthesis, structure and Hirshfeld surface analysis of 1,3-bis-[(1-octyl-1H-1,2,3-triazol-4-yl)meth-yl]-1H-benzo[d]imidazol-2(3H)-one.

The title mol-ecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C-H⋯O hydrogen bonds form chains of mol-ecules extending along the b-axis direction, which are linked by weak C-H⋯N hydrogen bonds and C-H⋯π inter-actions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (68.3%), H⋯N/N⋯H (15.7%) and H⋯C/C⋯H (10.4%) inter-actions.

Characterization of Phenolic Compounds Extracted from Cold Pressed Cactus (Opuntia ficus-indica L.) Seed Oil and the Effect of Roasting on Their Composition.

Phenolic compounds extracted from cactus seed oil were identified for the first time by HPLC-ESI-qToF-MS and subsequently quantified by HPLC-DAD. A total of 7 compounds were identified, vanillin, syringaldehyde, and ferulaldehyde were found to be the most abundant ones. The effect of geographical origin and roasting process of cactus seeds was evaluated. Differences between different locations were not found, however the roasting process had a significant effect on the amount of phenolic compounds. The amount of syringaldehyde, p-coumaric acid, p-coumaric acid ethyl ester, and ferulaldehyde increased during the roasting process. Nevertheless, the concentration of vanillin was not influenced by roasting. It was demonstrated that the increase of those compounds was due to the thermal degradation of lignin from the seeds during the roasting process of seeds.

Can fruit-form be a marker for argan oil production?

Deforestation is an important matter for the argan forest whose preservation necessitates planting trees. Macroscopic parameters are urgently needed to identify trees presenting good potential as oil producers. This study demonstrates that argan oil produced from kernels of apiculate fruit is richer in d-tocopherol, whereas oil produced from spherical fruit is richer in linoleic acid, and that produced from fusiform fruit is richer in oleic acid. Therefore, the use of fruit-form as a marker could permit an easy organic production of "naturally enriched" oils.

Volatile compound formation during argan kernel roasting.

Virgin edible argan oil is prepared by cold-pressing argan kernels previously roasted at 110 degrees C for up to 25 minutes. The concentration of 40 volatile compounds in virgin edible argan oil was determined as a function of argan kernel roasting time. Most of the volatile compounds begin to be formed after 15 to 25 minutes of roasting. This suggests that a strictly controlled roasting time should allow the modulation of argan oil taste and thus satisfy different types of consumers. This could be of major importance considering the present booming use of edible argan oil.

Argan oil and postmenopausal Moroccan women: impact on the vitamin E profile.

Vitamin E supplements could be beneficial for postmenopausal women. To evaluate the effect of edible argan oil consumption on the antioxidant status of postmenopausal women, the vitamin E serum level of 151 menopausal women consuming either olive or argan oil was determined. Serum level of vitamin E was increased in the argan oil consumer group. Therefore, an argan oil-enriched diet can be recommended to help prevent some postmenopausal disorders.

Influence of argan kernel roasting-time on virgin argan oil composition and oxidative stability.

Virgin argan oil, which is harvested from argan fruit kernels, constitutes an alimentary source of substances of nutraceutical value. Chemical composition and oxidative stability of argan oil prepared from argan kernels roasted for different times were evaluated and compared with those of beauty argan oil that is prepared from unroasted kernels. Prolonged roasting time induced colour development and increased phosphorous content whereas fatty acid composition and tocopherol levels did not change. Oxidative stability data indicate that kernel roasting for 15 to 30 min at 110 °C is optimum to preserve virgin argan oil nutritive properties.

Composition of the essential oil of Argania spinosa (Sapotaceae) fruit pulp.

The composition of the essential oil from the fresh and dried pulp of the fruit of Argania spinosa (Skeels) L. has been studied. Camphor was the major component in both oil types, but in addition, the fresh fruit oil had significant amounts of 1,8-cineole, endo-borneol, and 2-(4-methylcyclohex-3-enyl)-propan-2-ol., and the dried pulp oil 3,5-dimethyl-4-ethylidene-cyclohex-2-ene-1-one, 1,8-cineole, and 2-methylbutanoic acid. The presence of camphor and 1,8-cineole in argan fruit essential oil suggests that it could be used locally as an insect repellent, offering an output for argan fruit pulp that is at present a waste product.

Long argan fruit drying time is detrimental for argan oil quality.

Argan oil is extracted from the kernels of argan fruits that have been sun-dried for either a few days or up to several weeks. The influence of the fruit drying time on the quantity, quality, and preservation of solvent-extracted argan oil was compared with press-extracted argan oil. Quantitatively, the time necessary for efficient fruit peeling and the amount of extracted oil were determined with regard to the fruit drying time (0 to 28 days). Argan oil quality was studied using, as markers, moisture content, specific extinction, acid index, peroxide index, fatty acid composition, and Rancimat oxidative stability. Oil from fresh fruit presents a high moisture content, high acidity and peroxide values, and short shelf life. Ten to fourteen days of sun-drying is optimum to obtain high quality argan oil.