Influence of oxidation time on semiconductive behaviour of thermally grown oxide films on AISI 304L

The oxide films formed on AISI 304L stainless steel at 300 °C in the oxidation time range between 2 and 4 h have been studied by photoelectrochemistry. Photocurrents were investigated as a function of the wavelength of the incident light and the electrode potential. The investigation allowed the determination of the semiconductive properties of the oxides. The oxide films showed n-type behaviour. A duplex structure of the oxide films has been suggested on the basis of the photocurrent spectra, with an internal oxide layer having an optical gap (E_g2 = 2.16-2.3 eV) depending on the applied potential and oxidation time, higher to that of the external oxide layer (E_g1 ≈ 1.9 eV). Significant variations in the amplitude of the photocurrent were detected as a function of the applied potential and the oxidation time.     

Survey of Phenolic Acids,Flavonoids and In Vitro Antioxidant Potency Between Fig Peels and Pulps: Chemical and Chemometric Approach

In the present study, chromatic coordinates, phenolic acids, flavonoids and antioxidant capacity assessed by 1,1-diphenyl-2-picrylhydrazyl (DPPH), 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonate (ABTS) and lipid peroxidation inhibition capacity (LPIC) essays and their relative IC50 were investigated in 25 fig cultivars growing in Morocco. The aims of this study were to determine (i) the variation in these compounds among light and dark-colored cultivars, (ii) their partitioning between fruit peel and pulp and (iii) to display network connections among these variables. Twelve phenolic compounds (PCs) were isolated in peel extract versus eight in pulp samples. Anthocyanins, mainly cyanidin-3,5-diglucoside and cyanidin-3-O-rutinoside, were the predominant compounds in peels, where the mean concentrations were 75.90 ± 18.76 and 77.97 ± 18.95 µg/g dw, respectively. On the other hand, (−)-epicatechin and cyanidin-3-O-rutinoside were the major compounds in the pulp extracts, where the mean values were 5.23 ± 4.03 and 9.01 ± 5.67 µg/g dw, respectively. A two-dimensional hierarchically clustered heatmap was applied to the dataset to explore correlations in the dataset and similarities between cultivars, without dimensionality reduction. Results showed that anthocyanins, particularly pelargonidin-3-O-rutinoside, cyanidin-3,5-diglucoside and cyanidin-3-O-rutinoside, were the main contributors to the peels’ free radical scavenging capacity. This capacity was particularly higher in the peel of dark-colored figs compared to the fruit pulp. The local cultivar “INRA 1301” showed the most promising phenolic profile due to its very high levels of almost all detected PCs, especially (−)-epicatechin, quercetin-3-O-rutinoside, quercetin-3-O-glucoside, cyanidine-3,5-diglucoside, cyanidine-3-O-rutinoside and pelargonidin-3-O-rutinoside (54.66, 141.08, 35.48, 494.08, 478.66, 12.56 µg/g dw, respectively). Having the darkest figs in the collection (L* = 25.72, c* = 22.09 and h° = 20.99), this cultivar has also combined promising IC50 values, which were of 19.85, 40.58 and 124.78 µg/mL for DPPH, ABTS and LPIC essays, respectively.     

Synthesis,in vitro antimicrobial assessment,and computational investigation of pharmacokinetic and bioactivity properties of novel trifluoromethylated compounds using in silico ADME and toxicity prediction tools

1,3-Dipolar cycloaddition reactions of a sugar-based trifluoromethylated nitrone-to-maleimide and allyl bromide afforded a series of cycloadducts in good yield. The same nitrone reacts with propargyl acetate lead, after rearrangement of 4-isoxazoline, to aziridine with good yield. The obtained compounds were evaluated for their in vitro antimicrobial potency. Additionally, we are interested in predicting their physicochemical parameters such as lipophilicity and bioactivity score as well as their pharmacokinetic properties such as absorption, distribution, metabolism, and excretion (ADME) such as plasma protein binding (PPB) penetration of the blood–brain barrier (BBB), human intestinal absorption (HIA), cellular permeability (PCaco-2), cell permeability of Madin–Darby canine kidney (PMDCK), P-glycoprotein (P-gp) efflux, CYP inducers, substrates and inhibitors’ skin and permeability (PS), and their toxicological behavior [mutagenicity, carcinogenicity, acute, environmental, cardiotoxicity (hERG inhibition)] using in silico computational methods. Also, we aimed to validate QSAR models for the elucidation of their antitarget using 32 sets of end-points (IC50, Ki and Kact). The obtained result provides good information about the pharmacotherapy potential and toxicity of the examined molecules with good compliance between in vitro antimicrobial and the predicted properties. Findings indicated and encouraged the use of these compounds and their derivatives for further in vivo evaluations in the design and the elucidation of the intrinsic mechanisms as well as the efficacy of the selected powerful drug.     

Experimental vapor pressures of 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine between 273.18 and 364.97 K

In this work, the experimental vapor pressures of four amines 1,2-bis(dimethylamino)ethane, 1-methylmorpholine, 1,2-bis(2-aminoethoxy)ethane and N-benzylethanolamine using a static apparatus are reported. The temperature range is comprised between 273.18 and 364.97 K and the pressure range between 0.782 Pa and 333 kPa. The molar enthalpies of vaporization at 298.15 K were calculated from Clausius–Clapeyron equation fitted on the experimental results.     

Antimicrobial,Antioxidant, Anti-Acetylcholinesterase,Antidiabetic, and Pharmacokinetic Properties of Carum carvi L. and Coriandrum sativum L. Essential Oils Alone and in Combination

Herbs and spices have been used since antiquity for their nutritional and health properties, as well as in traditional remedies for the prevention and treatment of many diseases. Therefore, this study aims to perform a chemical analysis of both essential oils (EOs) from the seeds of Carum carvi (C. carvi) and Coriandrum sativum (C. sativum) and evaluate their antioxidant, antimicrobial, anti-acetylcholinesterase, and antidiabetic activities alone and in combination. Results showed that the EOs mainly constitute monoterpenes with γ-terpinene (31.03%), β-pinene (18.77%), p-cymene (17.16%), and carvone (12.20%) being the major components present in C. carvi EO and linalool (76.41%), γ-terpinene (5.35%), and α-pinene (4.44%) in C. sativum EO. In comparison to standards, statistical analysis revealed that C. carvi EO showed high and significantly different (p < 0.05) antioxidant activity than C. sativum EO, but lower than the mixture. Moreover, the mixture exhibited two-times greater ferric ion reducing antioxidant power (FRAP) (IC₅₀ = 11.33 ± 1.53 mg/mL) and equipotent chelating power (IC₅₀ = 31.33 ± 0.47 mg/mL) than the corresponding references, and also potent activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH) (IC₅₀ = 19.00 ± 1.00 mg/mL), β-carotene (IC₅₀ = 11.16 ± 0.84 mg/mL), and superoxide anion (IC₅₀ = 10.33 ± 0.58 mg/mL) assays. Antimicrobial data revealed that single and mixture EOs were active against a panel of pathogenic microorganisms, and the mixture had the ability to kill more bacterial strains than each EO alone. Additionally, the anti-acetylcholinesterase and α-glucosidase inhibitory effect have been studied for the first time, highlighting the high inhibition effect of AChE by C. carvi (IC₅₀ = 0.82 ± 0.05 mg/mL), and especially by C. sativum (IC₅₀ = 0.68 ± 0.03 mg/mL), as well as the mixture (IC₅₀ = 0.63 ± 0.02 mg/mL) compared to the reference drug, which are insignificantly different (p > 0.05). A high and equipotent antidiabetic activity was observed for the mixture (IC₅₀ = 0.75 ± 0.15 mg/mL) when compared to the standard drug, acarbose, which is about nine times higher than each EO alone. Furthermore, pharmacokinetic analysis provides some useful insights into designing new drugs with favorable drug likeness and safety profiles based on a C. carvi and C. sativum EO mixture. In summary, the results of this study revealed that the combination of these EOs may be recommended for further food, therapeutic, and pharmaceutical applications, and can be utilized as medicine to inhibit several diseases.     

Effect of sulphate groups on catalytic properties of chromium supported by zirconia in the <Emphasis Type="Italic">n</Emphasis>-hexane aromatization

Catalysts based on chromium supported by sulphated and unsulphated zirconia have been synthesised, in one step, by sol–gel method and dried in hypercritical solvent conditions. Comparative study of their catalytic properties shows that dispersed Cr³⁺ seems to be the active species in the n-hexane aromatisation reaction. However, the acidity generated by sulphate groups acts as coke eliminator of the layers deposed on the surface mainly when catalyst is calcined at high temperature.     

Excess properties and vapour pressure of {3-diethylaminopropylamine + cyclohexane}

The vapour pressures of liquid {3-diethylaminopropylamine (3-DEPA) + cyclohexane} were measured by a static method between T = (273.15 and 363.15) K at 10 K intervals. The excess molar volumes V^E at 298.15 K and excess molar enthalpies H^E at 303.15 K were also measured. The molar excess Gibbs free energies G^E were obtained with Barker’s method and fitted to the Redlich–Kister equation. The Wilson equation was also used. Deviations between experimental and predicted G^E and H^E, by using DISQUAC model, were evaluated     

Investigation of the isothermal (vapour + liquid) equilibria of aqueous 2-amino-2-methyl-1-propanol (AMP), N-benzylethanolamine,or 3-dimethylamino-1-propanol solutions at several temperatures

The vapour pressures of (2-amino-2-methyl-1-propanol (AMP) + water), (N-benzylethanolamine + water), or (3-dimethylamino-1-propanol + water) binary mixtures, and of pure AMP and 3-dimethylamino-1-propanol components were measured by means of two static devices at temperatures between 283 K and 363 K. The data were correlated with the Antoine equation. From these data, excess Gibbs functions (G^E) were calculated for several constant temperatures and fitted to a fourth-order Redlich–Kister equation using the Barker’s method. The {2-amino-2-methyl-1-propanol (AMP) + water} binary mixture exhibits negative deviations in G^E (at T < 353.15 K) and a sinusoidal shape for G^E for the higher temperatures over the whole composition range. For the aqueous N-benzylethanolamine solution, a S shape is observed for the G^E for all investigated temperatures over the whole composition range. The (3-dimethylamino-1-propanol + water) binary mixture exhibits negative deviations in G^E (at T < 293.15 K), positive deviations in G^E (for 293.15 K < T < 353.15 K) and a sinusoidal shape for G^E for the higher temperatures over the whole composition range.