Mixture-designed electrolytes for the MEKC separation of natural and synthetic steroids

In this work, the separation of 11 natural and synthetic steroids was studied using MEKC electrolytes modified by property-selected organic solvents: ethanol, ACN, and THF. The interplay between electrophoretic behavior and structural features was disclosed and the effects of organic modifiers to modulate retention and to alter selectivity were discussed in terms of system linear solvation energy relationships (LSER). The LSER indicated the total organic solvent percentage in the electrolyte as a major parameter to control retention and as a minor contribution, the hydrogen bond acidity. By evaluating the electropherograms obtained from mixture-designed electrolytes, a favorable separation condition for all solutes was achieved in ca. 25 min with an electrolyte composed of 20 mmol/L sodium tetraborate at pH 9.4, 20 mmol/L SDS and 20% EtOH (0.80% CV for migration time and 2.5% CV for peak area, n = five consecutive injections). The applicability of the proposed separation condition was demonstrated by the inspection of estrogens in urine sample (puberty stage).     

Nanotemplating for two-dimensional molecular imprinting

A new 2D molecular imprinting technique based on nanotemplating and soft-lithography techniques is reported. This technique allows the creation of target-specific synthetic recognition sites on different substrates using a uniquely oriented and immobilized template and the attachment of a molecularly imprinted polymer on a substrate. The molecularly imprinted polymer was characterized by AFM, fluorescence microscopy, and ATR-FTIR. We evaluated the rebinding ability of the sites with theophylline (the target molecule). The selectivity of the molecularly imprinted polymer was determined for the theophylline-caffeine couple. The molecularly imprinted polymer exhibited selectivity for theophylline, as revealed by competitive rebinding experiments. Fluorescence microscopy experiments provided complementary proof of the selectivity of the molecularly imprinted polymer surfaces toward theophylline. These selective molecularly imprinted polymers have the potential for chemical sensor applications. Because of its 2D nature, this novel chemical sensor technology can be integrated with many existing high-sensitivity multichannel detection technologies.     

New chiral binaphthalene-derived iminium salt organocatalysts for asymmetric epoxidation of alkenes

A series of binaphthalene-fused azepinium salts has been generated and used as organocatalysts in the asymmetric epoxidation of unfunctionalized alkenes, giving rise to ees of up to 84%.     

AAPH-mediated antioxidant reactions of secoisolariciresinol and SDG

Secoisolariciresinol (SECO ) is the major lignan found in flaxseed (Linum usitatissimum L.) and is present in a polymer that contains secoisolariciresinol diglucoside (SDG ). SECO, SDG and the polymer are known to have a number of health benefits, including reduction of serum cholesterol levels, delay in the onset of type II diabetes and decreased formation of breast, prostate and colon cancers. The health benefits of SECO and SDG may be partially attributed to their antioxidant properties. To better understand their antioxidant properties, SECO and SDG were oxidized using 2,2'-azobis(2-amidinopropane), an in vitro model of radical scavenging. The major lignan radical-scavenging oxidation products and their formation over time were determined. SDG was converted to four major products, which were the result of a phenoxyl radical intermediate. One of these products, a dimer of SDG, decomposed under the reaction conditions to form two of the other major products, and . SECO was converted to five major products, two of which were also the result of a phenoxyl radical intermediate. The remaining products were the result of an unexpected alkoxyl radical intermediate. The phenol oxidation products were stable under the reaction conditions, whereas two of the alcohol oxidation products decomposed. In general, only one phenol group on the lignans was oxidized, suggesting that the number of phenols per molecule may not predict radical scavenging antioxidant ability of lignans. Finally, SECO is a superior antioxidant to SDG, and it may be that the additional alcohol oxidation pathway contributes to its greater antioxidant ability.     

Coordination chemistry of the transition metal carboxylates synthesized from the ligands containing peptide linkage

Transition metal carboxylates, i.e., 3-[(2,4,6-trichloroanilino)carbonyl]prop-2-enoic acid and 3-[(4-bromoanilino)carbonyl]prop-2-enoic acid have been synthesized. The unimolar and bimolar substituted products have been characterized by elemental analysis, IR, UV-Vis spectroscopy, ¹H NMR, and atomic absorption. IR data show the bidentate nature of the carboxylate group. The transition metal complexes were tested in vitro against a number of microorganisms to assess their biocidal properties. The text was submitted by the authors in English.     

Surface,micellar, and thermodynamic properties of antidepressant drug nortriptyline hydrochloride with TX‐114 in aqueous/urea solutions

This paper deals with a comprehensive study of the mixed micellization and adsorption behavior of mixed systems enclosing an amphiphilic antidepressant drug nortriptyline hydrochloride (NOT) and Triton X‐114 (TX‐114) (nonionic surfactant) in aqueous/urea (500 mmol·kg^?1 and 1000 mmol·kg^?1) solutions by tensiometric method. The NOT is used for the cure of depression. For comparison purpose cmc value of pure drug NOT was also evaluated by conductimetric technique. Different theoretical models like Clint, Rubingh, and Rosen were used to get information about the nature of interaction between the components in bulk and at the interface. Because of the occurrence of urea increase in the surface charge of the micelles was obtained resulting a delay of the micelles formation. The cmc values of the mixed systems of NOT and TX‐114 were found to be in between the cmc values of pure components, which signify nonideal mixed system having attractive interactions in the absence and presence of urea. Various parameters such as micellar mole fractions of TX‐114 (X₁^m, X₁^σ) in solution and at interface, interaction parameter (β^m/β^σ) in solution and at interface, and activity coefficient in solution and at interface were evaluated and discussed using Rubingh's and Rosen's models. Surface excess (Γ_max) increases that means minimum area per head group (A_min) decreases as mole fraction (α₁) of TX‐114 increases in the absence/presence of urea. Different thermodynamic parameters have been calculated and discussed. The ?G⁰_m values achieved are all negative both in the absence and occurrence of urea.     

Identification of Potent Natural Resource Small Molecule Inhibitor to Control Vibrio cholera by Targeting Its Outer Membrane Protein U: An In Silico Approach

Vibrio cholerae causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in V. cholerae and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic V. cholerae in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds—ZINC06494587, ZINC85510056, and ZINC95910434—that bind strongly to OmpU, with binding affinity values of −8.92, −8.12, and −8.78 kcal/mol, which were higher than the control ligand (−7.0 kcal/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.     

Targeting Cytotoxin-Associated Antigen A,a Virulent Factor of Helicobacter pylori-Associated Gastric Cancer: Structure-Based In Silico Screening of Natural Compounds

Gastric cancer is the fifth most frequent cancer and the third major cause of mortality worldwide. Helicobacter pylori, a bacterial infection linked with GC, injects the cytotoxin-associated antigen A (CagA; an oncoprotein) into host cells. When the phosphorylated CagA protein enters the cell, it attaches to other cellular components, interfering with normal cellular signaling pathways. CagA plays an important role in the progression of GC by interacting with phosphatidylserine of the host cell membrane. Therefore, disrupting the CagA–phosphatidylserine connection using small molecules appears to be a promising therapeutic approach. In this report, we screened the natural compounds from ZINC database against the CagA protein using the bioinformatics tools. Hits were initially chosen based on their physicochemical, absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics, as well as other drug-like characteristics. To locate safe and effective hits, the PAINS filter, binding affinities estimation, and interaction analysis were used. Three compounds with high binding affinity and specificity for the CagA binding pocket were discovered. The final hits, ZINC153731, ZINC69482055, and ZINC164387, were found to bind strongly with CagA protein, with binding energies of −11.53, −10.67, and −9.21 kcal/mol, respectively, which were higher than that of the control compound (−7.25 kcal/mol). Further, based on binding affinity and interaction pattern, two leads (ZINC153731, ZINC69482055) were chosen for molecular dynamics (MD) simulation analysis. MD results showed that they displayed stability in their vicinity at 100 ns. This study suggested that these compounds could be used as possible inhibitors of CagA protein in the fight against GC. However, additional benchwork tests are required to validate them as CagA protein inhibitors.     

Novel Carboxylic Acid-Capped Silver Nanoparticles as Antimicrobial and Colorimetric Sensing Agents

The present work reports the synthesis, characterization, and antimicrobial activities of adipic acid-capped silver nanoparticles (AgNPs@AA) and their utilization for selective detection of Hg²⁺ ions in an aqueous solution. The AgNPs were synthesized by the reduction of Ag⁺ ions with NaBH₄ followed by capping with adipic acid. Characterization of as-synthesized AgNPs@AA was carried out by different techniques, including UV–Visible spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), X-ray diffraction (XRD), Dynamic Light Scattering (DLS), and zeta potential (ZP). In the UV–Vis absorption spectrum, the characteristic absorption band for AgNPs was observed at 404 nm. The hydrodynamic size of as-synthesized AgNPs was found to be 30 ± 5.0 nm. ZP values (−35.5 ± 2.4 mV) showed that NPs possessed a negative charge due to carboxylate ions and were electrostatically stabilized. The AgNPs show potential antimicrobial activity against clinically isolated pathogens. These AgNPs were found to be selectively interacting with Hg²⁺ in an aqueous solution at various concentrations. A calibration curve was constructed by plotting concentration as abscissa and absorbance ratio (A_Control − A_Hg/A_Control) as ordinate. The linear range and limit of detection (LOD) of Hg²⁺ were 0.6–1.6 μM and 0.12 μM, respectively. A rapid response time of 4 min was found for the detection of Hg²⁺ by the nano-probe. The effect of pH and temperature on the detection of Hg²⁺ was also investigated. The nano-probe was successfully applied for the detection of Hg²⁺ from tap and river water     

Chemometric Investigation and Antimicrobial Activity of Salvia rosmarinus Spenn Essential Oils

To ensure the better production and sustainable management of natural resources, a chemometric investigation was conducted to examine the effect of cooperative and harvesting periods on the crop yields and chemical compositions of Salvia rosmarinus Spenn essential oils in the Oriental region of Morocco. The samples were collected from three cooperatives over nine time periods from January 2018 to April 2019. The chemical composition of Salvia rosmarinus Spenn essential oils was analyzed by gas chromatography coupled with mass spectrometry. The data from this study were processed by multivariate analyses, including principal component analysis (PCA) and hierarchical cluster analysis (HCA). The disc diffusion technique and a determination of the minimal inhibitory concentration were performed to study the antibacterial properties of the oils. Statistical analysis showed that the cooperative and harvest period have a significant effect on yields. The highest yield of essential oil was recorded in April 2019 at cooperative C1. The PCA and the HCA results were divided into two groups: Group A for the summer season and group B for the winter season. The samples collected during summer were characterized by a high amount of 1,8-cineole component and a high yield of essential oil, whereas the samples collected during winter were qualified by a high amount of α-pinene component and a low yield of essential oil. The antibacterial activity of Salvia rosmarinus Spenn essential oils showed that Mycobacterium smegmatis ATCC23857 and Bacillus subtilis ATCC 23857 are the most susceptible strains, stopping growth at 1/500 (v/v). The least susceptible strain is Escherichia coli ATCC25922, with an MIC value corresponding to 1/250 (v/v). The findings of this study could have a positive economic impact on the exploitation of rosemary in the Oriental region, especially during the best harvest periods, as they indicate how to obtain the best yields of oils richest in 1,8-cineole and α-pinene chemotypes.