Insights into the Paulownia Shan tong (Fortunei × Tomentosa) Essential Oil and In Silico Analysis of Potential Biological Targets of Its Compounds.

The volatile composition of Paulownia Shan tong (Fortunei × Tomentosa) essential oil isolated by steam distillation (yielding 0.013% v/w) from flowers (forestry wastes) was investigated by gas chromatography-mass spectrometry. Thirty-one components were identified, with 3-acetoxy-7, 8-epoxylanostan-11-ol (38.16%), ß-monoolein (14.4%), lycopene, 1,2-dihydro-1-hydroxy- (10.21%), and 9,12-octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester (9.21%) as main compounds. In addition, molecular docking was employed to identify potential protein targets for the 31 quantified essential oil components. Inhibition of these targets is typically associated with antibacterial or antioxidant properties. Molecular docking revealed that six of these components, namely, 13-heptadecyn-1-ol, ascabiol, geranylgeraniol, anethole, and quinol dimethyl ether, outperformed the native ligand (hypoxanthine) of xanthine oxidase in terms of theoretical binding affinity, therefore implying a significant in silico inhibitory potential against xanthine oxidase. These findings suggest that the essential oil extracted from Paulownia Shan tong flowers could be valuable for developing protein-targeted antioxidant compounds with applications in the food, pharmaceutical, and cosmetic industries.

Estimation of the Controlled Release of Antioxidants from ß-Cyclodextrin/Chamomile (Matricaria chamomilla L.) or Milk Thistle (Silybum marianum L.), Asteraceae, Hydrophilic Extract Complexes through the Fast and Cheap Spectrophotometric Technique.

This is the first study on the modeling of the controlled release of the estimated antioxidants (flavonoids or flavonolignans) from ß-cyclodextrin (ß-CD)/hydrophilic vegetable extract complexes and the modeling of transdermal pharmaceutical formulations based on these complexes using an overall estimation by the spectrophotometric method. The Korsmeyer-Peppas model was chosen for evaluating the release mechanisms. ß-CD/chamomile (Matricaria chamomilla L., Asteraceae) ethanolic extract and ß-CD/milk thistle (Silybum marianum L., Asteraceae) ethanolic extract complexes were obtained by the co-crystallization method with good recovering yields of 55-76%, slightly lower than for ß-CD/silibinin or silymarin complexes (~87%). According to differential scanning calorimetry (DSC) and Karl Fischer water titration (KFT), the thermal stability of complexes is similar to ß-CD hydrate while the hydration water content is lower, revealing the formation of molecular inclusion complexes. In the Korsmeyer-Peppas model, ß-CD/M. chamomilla flower extract complexes reveal Case II transport mechanisms, while the corresponding complexes with leaf extracts indicate non-Fickian diffusion for the controlled release of antioxidants in ethanol 60 and 96%. The same non-Fickian diffusion was revealed by ß-CD/S. marianum extract and ß-CD/silibinin complexes. On the contrary, almost all model transdermal pharmaceutical formulations based on ß-CD/M. chamomilla extract complexes and all those based on ß-CD/S. marianum extract complexes revealed non-Fickian diffusion for the antioxidant release. These results indicate that H-bonding is mainly involved in the diffusion of antioxidants into a ß-CD based matrix, while the controlled release of antioxidants in model formulations is mainly due to hydrophobic interactions. Results obtained in this study can be further used for studying the particular antioxidants (namely rutin or silibinin, quantified, for example, by liquid chromatographic techniques) for their transdermal transport and biological effects in innovatively designed pharmaceutical formulations that can be obtained using "green" methods and materials.

In Vitro and In Silico Evaluation of the Antimicrobial and Antioxidant Potential of Thymus pulegioides Essential Oil.

The study was designed to analyze and evaluate the antioxidant and antibacterial properties of the essential oils of Thymus pulegioides L. grown in Western Romania. Thymus pulegioides L. essential oil (TPEO) was extracted by steam distillation (0.71% v/w) using a Craveiro-type apparatus. GC-MS investigation of the TPEO identified 39 different compounds, representing 98.46% of total oil. Findings revealed that thymol (22.89%) is the main compound of TPEO, followed by para-cymene (14.57%), thymol methyl ether (11.19%), isothymol methyl ether (10.45%), and beta-bisabolene (9.53%). The oil exhibits good antibacterial effects; C. parapsilosis, C. albicans, S. pyogenes, and S. aureus were the most sensitive strains. The antioxidant activity of TPEO was evaluated by peroxide and thiobarbituric acid value, 1,1-diphenyl-2-picrylhydrazyl radical (DPPH), [2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium] (ABTS) radical scavenging assay, and beta-carotene/linoleic acid bleaching testing. The antioxidative data recorded reveal, for the first time, that TPEO inhibits primary and secondary oxidation products, in some particular conditions, better than butylated hydroxyanisole (BHA) with significant statistical difference (p < 0.05). Moreover, TPEO antioxidant capabilities in DPPH and ABTS assays outperformed alpha-tocopherol (p < 0.001) and delta-tocopherol (p < 0.001). Molecular docking analysis revealed that one potential target correlated with the TPEO antimicrobial activity was d-alanine-d-alanine ligase (DDl). The best scoring ligand, linalyl anthranilate, shared highly similar binding patterns with the DDl native inhibitor. Furthermore, molecular docking analysis also showed that the main constituents of TPEO are good candidates for xanthine oxidase and lipoxygenase inhibition, making the essential oil a valuable source for protein-targeted antioxidant compounds. Consequently, TPEO may represent a new potential source of antioxidant and antibacterial agents with applicability in the food and pharmaceutic industries.

FTIR-PCA Approach on Raw and Thermally Processed Chicken Lipids Stabilized by Nano-Encapsulation in ß-Cyclodextrin.

This study evaluated similarities/dissimilarities of raw and processed chicken breast and thigh lipids that were complexed by ß-cyclodextrin, using a combined FTIR-PCA technique. Lipid fractions were analyzed as non-complexed and ß-cyclodextrin-complexed samples via thermogravimetry, differential scanning calorimetry and ATR-FTIR. The lipid complexation reduced the water content to 7.67-8.33%, in comparison with the ß-cyclodextrin hydrate (~14%). The stabilities of the complexes and ß-cyclodextrin were almost the same. ATR-FTIR analysis revealed the presence of important bands that corresponded to the C=O groups (1743-1744 cm-1) in both the non-complexed and nano-encapsulated lipids. Furthermore, the bands that corresponded to the vibrations of double bonds corresponding to the natural/degraded (cis/trans) fatty acids in lipids appeared at 3008-3011 and 938-946 cm-1, respectively. The main FTIR bands that were involved in the discrimination of raw and processed chicken lipids, and of non-complexed and complexed lipids, were evaluated with PCA. The shifting of specific FTIR band wavenumbers had the highest influence, especially vibrations of the α(1→4) glucosidic bond in ß-cyclodextrin for PC1, and CH2/3 groups from lipids for PC2. This first approach on ß-cyclodextrin nano-encapsulation of chicken lipids revealed the possibility to stabilize poultry fatty components for further applications in various ingredients for the food industry.

Antioxidant Activity and Discrimination of Organic Apples (Malus domestica Borkh.) Cultivated in the Western Region of Romania: A DPPH· Kinetics-PCA Approach.

Apple (Malus domestica Borkh.) is one of the most used fruit for beverages in Romania. The goal of the study was to evaluate the antioxidant activity and discrimination of various parts of organic and non-organic apple varieties cultivated in the western region of Romania using the DPPH kinetics-PCA (principal component analysis) approach. Organic and non-organic apples were subjected to solid-liquid ethanol extraction. Core and shell extracts were mixed with DPPH· and spectrophotometrically monitored at 517 nm. Antioxidant activity and mean DPPH· reaction rate at various time ranges reveal significant differences between organic and non-organic samples, as well as apple parts. Organic core and shell extracts had higher antioxidant activities than the corresponding non-organic samples (74.5-96.9% and 61.9-97.2%, respectively, 23.5-94.3% and 59.5-95.5%). Significant differences were observed for the DPPH· reaction rate for the first ½ min, especially in the presence of organic core extracts (3.7-4.8 µM/s). The organic samples were well discriminated by DPPH· kinetics-PCA, the most important variables being the DPPH· reaction rate for the first time range. This is the first DPPH· kinetics-PCA approach applied for discriminating between organic and non-organic fruits and can be useful for evaluating the quality of such type of fruits.

Fatty Acid Profile of Lipid Fractions of Mangalitza (Sus scrofa domesticus) from Northern Romania: A GC-MS-PCA Approach.

Mangalitza pig (Sus scrofa domesticus) becomes more popular in European countries. The goal of this study was to evaluate the fatty acid profile of the raw and thermally processed Mangalitza hard fat from Northern Romania. For the first time, the gas chromatography-mass spectrometry-Principal component analysis technique (GC-MS-PCA)-was applied to evaluate the dissimilarity of Mangalitza lipid fractions. Three specific layers of the hard fat of Mangalitza from Northern Romania were subjected to thermal treatment at 130 °C for 30 min. Derivatized samples were analyzed by GC-MS. The highest relative content was obtained for oleic acid (methyl ester) in all hard fat layers (36.1-42.4%), while palmitic acid was found at a half (21.3-24.1%). Vaccenic or elaidic acids (trans) were found at important concentrations of 0.3-4.1% and confirmed by Fourier-transform infrared spectroscopy. These concentrations are consistently higher in thermally processed top and middle lipid layers, even at double values. The GC-MS-PCA coupled technique allows us to classify the unprocessed and processed Mangalitza hard fat specific layers, especially through the relative concentrations of vaccenic/elaidic, palmitic, and stearic acids. Further studies are needed in order to evaluate the level of degradation of various animal fats by the GC-MS-PCA technique.

Complexation of Danube common nase (Chondrostoma nasus L.) oil by ß-cyclodextrin and 2-hydroxypropyl-ß-cyclodextrin.

ß-Cyclodextrin- and 2-hydroxypropyl-ß-cyclodextrin/Danube common nase (Chondrostoma nasus L.) oil complexes (ß-CD- and HP-ß-CD/CNO) have been obtained for the first time. The fatty acid (FA) profile of the CNO indicates an important content of polyunsaturated fatty acids, the most important being eicosapentaenoic acid (EPA, 6.3%) and docosahexaenoic acid (DHA, 1.6%), both ω-3 FAs. The complexes have been obtained by kneading method. The moisture content and successful of molecular encapsulation have been evaluated by thermal and spectroscopic techniques. Thermogravimetry and differential scanning calorimetry analyses reveals that the moisture content of CD/CNO complexes significantly decreased, compared to starting CDs. On the other hand, the crystallinity index was for the first time determined for such type of complexes, the ß-CD/CNO complex having values of 43.9(±18.3)%, according to X-ray diffractometry. FA profile and CD/CNO characteristics sustain the use of these ω-3 based complexes for food supplements or functional food products, but further studies are needed.

Basic surface-active properties in the homologous series of ß-alkyl (C12H25/C18H37) polyethyleneoxy (n = 0-20) propionamides.

BACKGROUND: Heterogeneous ß-Alkyl (C12H25/C18H37) polyethyleneoxy (n = 0-20) propionamides [R(EO)nPD] represent new "hybrid" nonionic-ionic colloidal structures in the field of surface-active products (technical products). These "niche" compounds have three structural and compositional characteristics that also define their basic colloidal properties: mixture of R and PEO chain homologues; specific conformations due to the PEO chains; and the presence of side products from the addition of higher alcohols, polyethyleneglycols and traces of water to acrylamide. The proposed major objective of this paper is the basic informative colloidal characterization (functional classification, HLB balance, surface tension, critical micelle concentration) in direct correlation with the structural changes in the homologous series of LM(EO)nPD and CS(EO)nPD. The structures were obtained either indirectly by cyanoethylation followed by partial acid hydrolysis of the corresponding ß-propionitriles, or directly by the nucleophilic addition under alkaline catalysis of linear higher alcohols C12H25/C14H29 (7/3) (LM) and C16H33/C18H37 (CS) as such and heterogeneous polyethoxylated (n = 3-20) to acrylamide monomer, through an adapted classic reaction scheme. RESULTS: In the series of basic colloidal characteristics investigated the structure-surface activity dependence is confirmed. Their indicative character for R(EO)nPD is based on the assumption that the structures studied are not unitary (heterogeneous) because: a) the hydrophobic chains C12H25/C18H37 have been grouped in two variants, C12H25/C14H29 (LM); C16H33/C18H37 (CS), each with an internal mass ratio of 7/3; b) the hydrophilic polyoxyethylene chains (n = 3-20) have polydisperse character; the meaning and value the oligomerization degree, n, is that of weighted average. In these conditions the surface tension increases proportionally with the oligomerization degree of the polyoxyethylene chain, while the critical micelle concentration decreases in the same homologous series as well as with the increase of the hydrophobic chain in the C12H25 to C18H37 series. A mechanism of micellization is proposed, consistent with the experimental data recorded and the hypotheses known from the consulted literature. CONCLUSIONS: The idea of the obtaining and basic colloidal characterization of heterogeneous R(EO)nPD is justified. The knowledge and constructive approach of the heterogeneous character confirm the basic surface-active potential of R(EO)nPD, the structure-colloidal characteristics dependence and justifies further, more extensive research.