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1.
Appl Microbiol Biotechnol ; 108(1): 266, 2024 Mar 18.
Article in English | MEDLINE | ID: mdl-38498184

ABSTRACT

Lipoxygenases (LOXs) catalyze dioxygenation of polyunsaturated fatty acids (PUFAs) into fatty acid hydroperoxides (FAHPs), which can be further transformed into a number of value-added compounds. LOXs have garnered interest as biocatalysts for various industrial applications. Therefore, a high-throughput LOX activity assay is essential to evaluate their performance under different conditions. This study aimed to enhance the suitability of the ferrous-oxidized xylenol orange (FOX) assay for screening LOX activity across a wide pH range with different PUFAs. The narrow linear detection range of the standard FOX assay restricts its utility in screening LOX activity. To address this, the concentration of perchloric acid in the xylenol orange reagent was adjusted. The modified assay exhibited a fivefold expansion in the linear detection range for hydroperoxides and accommodated samples with pH values ranging from 3 to 10. The assay could quantify various hydroperoxide species, indicating its applicability in assessing LOX substrate preferences. Due to sensitivity to pH, buffer types, and hydroperoxide species, the assay required calibration using the respective standard compound diluted in the same buffer as the measured sample. The use of correction factors is suggested when financial constraints limit the use of FAHP standard compounds in routine LOX substrate preference analysis. FAHP quantification by the modified FOX assay aligned well with results obtained using the commonly used conjugated diene method, while offering a quicker and broader sample pH range assessment. Thus, the modified FOX assay can be used as a reliable high-throughput screening method for determining LOX activity. KEY POINTS: • Modifying perchloric acid level in FOX reagent expands its linear detection range • The modified FOX assay is applicable for screening LOX activity in a wide pH range • The modified FOX assay effectively assesses substrate specificity of LOX.


Subject(s)
Hydrogen Peroxide , Perchlorates , Phenols , Sulfoxides , High-Throughput Screening Assays , Xylenes/chemistry , Lipoxygenases
2.
J Histochem Cytochem ; 72(4): 233-243, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38553997

ABSTRACT

Xylene is the commonest clearing agent even though it is hazardous and costly. This study evaluated the clearing properties of coconut oil as an alternative cost-effective clearing agent for histological processes. Ten (10) prostate samples fixed in formalin were taken and each one was cut into 4 before randomly separating them into four groups (A, B, C and D). Tissues were subjected to ascending grades of alcohol for dehydration. Group A was cleared in xylene and Groups B, C, and D were cleared at varying times of 1hr 30mins, 3hrs, and 4hrs in coconut oil respectively before embedding, sectioning, and staining were carried out. Gross and histological features were compared. Results indicated a significant shrinkage in coconut oil-treated specimen compared with the xylene-treated specimen and only the tissues cleared in coconut oil for 4hrs were as rigid as the tissues cleared in xylene (p > 0.05). No significant difference was found in either of the sections when checked for cellular details and staining quality (p > 0.999). Coconut oil is an efficient substitute for xylene in prostate tissues with a minimum clearing time of 4hrs, as it is environmentally friendly and less expensive, but causes significant shrinkage to prostate tissue.


Subject(s)
Formaldehyde , Xylenes , Coconut Oil , Xylenes/chemistry , Staining and Labeling , Indicators and Reagents
3.
Environ Pollut ; 347: 123778, 2024 Apr 15.
Article in English | MEDLINE | ID: mdl-38499171

ABSTRACT

This study reports the synthesis and characterization of a supramolecular composite comprised of carbon dots (CDots) embedded within net-poly[(α-cyclodextrin)-ν-(citric acid)] (α-CD/CA/CDots) for the removal and detection of toluene and xylene from aqueous media. The remarkable stability of CDots within the composite enables the preservation of photoluminescence properties for prolonged storage and extended UV-light irradiation. As demonstrated, following the adsorption of both organic compounds, the composite detected them in the aqueous medium due to a fluorescence quenching mechanism. Spectroscopic analyses reveal that the accessible Stern-Volmer quenching constants for toluene and xylene are KSVa = 15.4 M-1 and KSVa = 10.3 M-1, respectively. As a result, the α-CD/CA/CDots composite were sensitive to the tested volatile organic compounds (LODtoluene = 3.7 mg/L and LODxylene = 4.9 mg/L). Optimal conditions for toluene and xylene adsorption were found, allowing to achieve noticeable adsorption capabilities (qe(toluene) = 68.9 and qe(xylene) = 48.2 mg/g) and removal efficiencies exceeding 70%. Different characterization techniques confirmed the successful synthesis of the composite and elucidated the interaction mechanisms between the adsorbent and the tested compounds. In summary, the multifunctionality demonstrated by the α-CD/CA/CDots composite ranks it as an efficient and promising adsorbent and detection probe for this class of water contaminants.


Subject(s)
Quantum Dots , alpha-Cyclodextrins , Toluene , Xylenes/chemistry , Carbon/chemistry , Water , Coloring Agents
4.
Med Phys ; 51(5): 3734-3745, 2024 May.
Article in English | MEDLINE | ID: mdl-38224326

ABSTRACT

BACKGROUND: Cherenkov luminescence imaging has shown potential for relative dose distribution and field verification in radiation therapy. However, to date, limited research utilizing Cherenkov luminescence for absolute dose calibration has been conducted owing to uncertainties arising from camera positioning and tissue surface optical properties. PURPOSE: This paper introduces a novel approach to multispectral Cherenkov luminescence imaging combined with Fricke-xylenol orange gel (FXG) film, termed MCIFF, which can enable online full-field absolute dose measurement. By integrating these two approaches, MCIFF allows for calibration of the ratio between two spectral intensities with absorbed dose, thereby enabling absolute dose measurement. METHODS: All experiments are conducted on a Varian Clinac 23EX, utilizing an electron multiplying charge-coupled device (EMCCD) camera and a two-way image splitter for simultaneous capture of two-spectral Cherenkov imaging. In the first part of this study, the absorbance curves of the prepared FXG film, which receives different doses, are measured using a fluorescence spectrophotometer to verify the correlation between absorbance and dose. In the second part, the FXG film is positioned directly under the radiation beam to corroborate the dose measurement capacity of MCIFF across various beams. In the third part, the feasibility of MCIFF is tested in actual radiotherapy settings via a humanoid model, demonstrating its versatility with various radiotherapy materials. RESULTS: The results of this study indicate that the logarithmic ratios of spectral intensities at wavelengths of 550 ± 50 and 700 ± 100 nm accurately reflect variations in radiation dose (R2 > 0.96) across different radiation beams, particle energies, and dose rates. The slopes of the fitting lines remain consistent under varying beam conditions, with discrepancies of less than 8%. The optical profiles obtained using the MCIFF exhibit a satisfactory level of agreement with the measured results derived from the treatment planning system (TPS) and EBT3 films. Specifically, for photon beams, the lateral distances between the 80% and 20% isodose lines, referred to as the penumbra (P80-20) values, obtained through TPS, EBT3 films, and MCIFF, are determined as 0.537, 0.664, and 0.848 cm, respectively. Similarly, for electron beams, the P80-20 values obtained through TPS, EBT3 films, and MCIFF are found to be 0.432, 0.561, and 0.634 cm, respectively. Furthermore, imaging of the anthropomorphic phantom demonstrates the practical application of MCIFF in real radiotherapy environments. CONCLUSION: By combining an FXG film with Cherenkov luminescence imaging, MCIFF can calibrate Cherenkov luminescence to absorbed dose, filling the gap in online 2D absolute dose measurement methods in clinical practice, and providing a new direction for the clinical application of optical imaging to radiation therapy.


Subject(s)
Film Dosimetry , Film Dosimetry/instrumentation , Film Dosimetry/methods , Calibration , Gels , Xylenes/chemistry , Radiation Dosage , Sulfoxides , Phenols , Optical Imaging/instrumentation
5.
Chemosphere ; 351: 141197, 2024 Mar.
Article in English | MEDLINE | ID: mdl-38244866

ABSTRACT

One of the main gaseous pollutants released by chemical production industries are benzene, toluene and xylene (BTX). These dangerous gases require immediate technology to combat them, as they put the health of living organisms at risk. The development of heterogeneous photocatalytic oxidation technology offers several viewpoints, particularly in gaseous-phase decontamination without an additional supply of oxidants in air at atmospheric pressure. However, difficulties such as low quantum efficiency, ability to absorb visible light, affinity towards CO2 and H2O synthesis, and low stability continue to limit its practical use. This review presents recent advances in dry-phase heterogeneous photodegradation as an advanced technology for the practical removal of BTX molecules. This review also examines the impact of low-cost light sources, the roles of the active sites of photocatalysts, and the feasible concentration range of BTX molecules. Numerous studies have demonstrated a significant improvement in the efficiency of the photodegradation of volatile organic compounds by enhancing the photocatalytic reactor system and other factors, such as humidity, temperature, and flow rate. The mechanism for BTX photodegradation based on density functional theory (DFT), electron paramagnetic resonance (EPR) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) investigations is also discussed. Finally, the present research complications and anticipated future developments in the field of heterogeneous photocatalytic oxidation technology are discussed.


Subject(s)
Benzene , Xylenes , Benzene/chemistry , Xylenes/chemistry , Toluene/chemistry , Catalysis , Light , Gases
6.
Indian J Pathol Microbiol ; 66(4): 775-779, 2023.
Article in English | MEDLINE | ID: mdl-38084531

ABSTRACT

Background: Microscopic examination of cells and tissues requires the preparation of very thin and good-quality sections mounted on glass slides and appropriately stained to demonstrate normal and abnormal structures. Before this step, the tissue must undergo preparatory treatment known as tissue processing. The various stages of tissue processing are dehydration, clearing, impregnation, and embedding, each with a particular duration for proper completion of the process. Xylene is the most frequently used clearing agent whose carcinogenic potential is well documented. Hence, attempts were made to substitute xylene with a biosafe clearing agent. The present study aimed to evaluate and compare the efficacy of hematoxylin and eosin stain (H and E stain) when xylene is completely replaced by turpentine or kerosene oil. Materials and Methods: A total number of 50 tissue samples were taken in the study, which included 40 study samples and 10 controls. All the samples were randomly separated into three groups and routine tissue processing and H and E staining were performed. The result was further subjected to statistical analysis by using Fisher's exact test. Group-1: Ten tissue samples were processed and H and E staining was done in xylene. Group-2: Twenty tissue samples were processed and H and E staining was done in turpentine oil. Group-3: Twenty tissue samples were processed and H and E staining was done in kerosene oil. Results: Nuclear staining, cell morphology, and uniformity of staining were better in kerosene sections, while cytoplasmic and clarity of staining of turpentine sections were comparable with xylene sections. Conclusion: Turpentine and kerosene as clearing agents can be used in the future with certain modifications in their concentration and routine staining protocol.


Subject(s)
Turpentine , Xylenes , Humans , Eosine Yellowish-(YS) , Hematoxylin , Kerosene , Staining and Labeling , Xylenes/chemistry
7.
Molecules ; 28(11)2023 May 25.
Article in English | MEDLINE | ID: mdl-37298823

ABSTRACT

With the development of the chemical industry, benzene, toluene, ethylbenzene, and xylene (BTEX) have gradually become the major indoor air pollutants. Various gas treatment techniques are widely used to prevent the physical and mental health hazards of BTEX in semi-enclosed spaces. Chlorine dioxide (ClO2) is an alternative to chlorine as a secondary disinfectant with a strong oxidation ability, a wide range of action, and no carcinogenic effects. In addition, ClO2 has a unique permeability which allows it to eliminate volatile contaminants from the source. However, little attention has been paid to the removal of BTEX by ClO2, due to the difficulty of removing BTEX in semi-enclosed areas and the lack of testing methods for the reaction intermediates. Therefore, this study explored the performance of ClO2 advanced oxidation technology on both liquid and gaseous benzene, toluene, o-xylene, and m-xylene. The results showed that ClO2 was efficient in the removal of BTEX. The byproducts were detected by gas chromatography-mass spectrometry (GC-MS) and the reaction mechanism was speculated using the ab initio molecular orbital calculations method. The results demonstrated that ClO2 could remove the BTEX from the water and the air without causing secondary pollution.


Subject(s)
Air Pollution, Indoor , Benzene , Benzene/chemistry , Toluene/chemistry , Xylenes/chemistry , Air Pollution, Indoor/analysis , Benzene Derivatives/chemistry , Gases/analysis , Environmental Monitoring/methods
8.
Ann Diagn Pathol ; 66: 152163, 2023 Oct.
Article in English | MEDLINE | ID: mdl-37301104

ABSTRACT

After the discovery of the hazardous effects of xylene, less toxic substitutes were proposed for routine histology in the last years. However, the introduction of new xylene-free substitutes in histological processes requires a careful evaluation of their performance in terms of morphological and microscopic details to permit a solid diagnosis as well as good quality immunohistochemical and biomolecular analyses. In this study, we analyzed the performance of a new commercially available xylene-free Tissue-Tek® Tissue-Clear® agent in comparison with another routine xylene-free solvent yet available and employed in routine histological process. Serial histological tissue samples (n = 300) were selected and processed with the two clearing agents. Comparison and evaluation were also performed on slides obtained 6 months after paraffin embedding and archive storage. Blinded semiquantitative analysis of technical performance and morphological details, including tissue architecture and nuclear and cytoplasmic details, was performed on Haematoxylin-Eosin stained sections by two technicians and two pathologists, respectively. Evaluation of tissue slides documented a good overall histological performance in slides obtained after processing with the two different clearing agents. Slides obtained with Tissue-Tek® Tissue-Clear® displayed a higher score in some quality parameters, further supporting its use as a valid alternative to the other commercial routine xylene-free solvents.


Subject(s)
Xylenes , Humans , Xylenes/chemistry , Indicators and Reagents , Eosine Yellowish-(YS)
9.
Analyst ; 147(22): 5044-5053, 2022 Nov 07.
Article in English | MEDLINE | ID: mdl-36196954

ABSTRACT

Short and medium chain acylcarnitines have been used for the diagnosis of various fatty acid oxidation and organic acid disorders. This report presents a multiplex and quantitative analysis of acylcarnitines using MALDI-TOF MS based on a parylene matrix chip. The parylene matrix chip was fabricated by the deposition of a nanoporous film of parylene on an organic matrix array, which reduced the number of mass peaks from the organic matrix in the low m/z range. Quantitative analysis was possible using the parylene matrix chip because of the formation of nano-sized sample crystals on the nanoporous parylene film. Seven acylcarnitines were quantitatively analyzed using the chip; the method detection range included the cut-off values for metabolic disorders. The seven acylcarnitines of different concentrations were simultaneously detected using the parylene matrix chip and the interference from the mixed carnitines was estimated. Real L-carnitine (C0) samples were analyzed using serial dilution, and the recoveries were calculated by comparisons with a standard curve.


Subject(s)
Carnitine , Xylenes , Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization/methods , Xylenes/chemistry
10.
Enzyme Microb Technol ; 157: 110020, 2022 Jun.
Article in English | MEDLINE | ID: mdl-35240538

ABSTRACT

Benzene, toluene, and xylene (BTX) are volatile aromatic compounds used in industries, however, they are hazardous when released into the environment. BTX degradation by Aspergillus niger cells combined with semiconducting zinc sulfide (ZnS) nanoparticles was explored in batch systems. Experiments were conducted individually for benzene, toluene, and xylene as well as in binary and trinary mixtures using A. niger cells-ZnS nanobiohybrids. The mechanism governing the removal of BTX by both A. niger cells and A. niger cells-ZnS nanobiohybrids were elucidated. Complete BTX degradation was achieved in 75 min and 60 min, respectively, by nanobiohybrids composed of chemical and biological ZnS nanoparticles in the presence of UV-A light at 1.83 * 1018 photons/second and 1.68 * 1018 photons/second, respectively. The removal efficiency was in the order of the molecular weight for A. niger cells, whereas for the light-driven A. niger-ZnS nanobiohybrids, the removal efficiency was according to the methyl group number. Further, the respiratory coefficient and volumetric mass transfer coefficient (Ka) values are higher for A. niger cells compared to the light-driven A. niger-ZnS nanobiohybrids.


Subject(s)
Toluene , Xylenes , Aspergillus niger/metabolism , Benzene/chemistry , Sulfides , Toluene/chemistry , Toluene/metabolism , Xylenes/chemistry , Zinc Compounds
11.
ACS Appl Mater Interfaces ; 13(31): 37693-37703, 2021 Aug 11.
Article in English | MEDLINE | ID: mdl-34337945

ABSTRACT

This study presents antibiofilm coating formulations based on Pickering emulsion templating. The coating contains no bioactive material because its antibiofilm properties stem from passive mechanisms that derive solely from the superhydrophobic nature of the coating. Moreover, unlike most of the superhydrophobic formulations, our system is fluorine-free, thus making the method eminently suitable for food and medical applications. The coating formulation is based on water in toluene or xylene emulsions that are stabilized using commercial hydrophobic silica, with polydimethylsiloxane (PDMS) dissolved in toluene or xylene. The structure of the emulsions and their stability was characterized by confocal microscopy and cryogenic-scanning electron microscopy (cryo-SEM). The most stable emulsions are applied on polypropylene (PP) surfaces and dried in an oven to form PDMS/silica coatings in a process called emulsion templating. The structure of the resulting coatings was investigated by atomic force microscopy (AFM) and SEM. The surface of the coatings shows a honeycomb-like structure that exhibits a combination of micron-scale and nanoscale roughness, which endows it with its superhydrophobic properties. After tuning, the superhydrophobic properties of the coatings demonstrated highly efficient passive antibiofilm activity. In vitro antibiofilm trials with E. coli indicate that the coatings reduced the biofilm accumulation by 83% in the xylene-water-based surfaces and by 59% in the case of toluene-water-based surfaces.


Subject(s)
Anti-Bacterial Agents/pharmacology , Biofilms/drug effects , Emulsions/pharmacology , Anti-Bacterial Agents/chemistry , Dimethylpolysiloxanes/chemistry , Emulsions/chemistry , Escherichia coli/drug effects , Escherichia coli/physiology , Hydrophobic and Hydrophilic Interactions , Silicon Dioxide/chemistry , Toluene/chemistry , Xylenes/chemistry
12.
Int J Biol Macromol ; 188: 333-342, 2021 Oct 01.
Article in English | MEDLINE | ID: mdl-34389381

ABSTRACT

Understanding olfaction process at a microscopic or molecular level needs more elucidation of the multiple stages involved in the olfaction mechanism. A worth full elucidation and a better understanding of this molecular mechanism, a necessary preamble should be achieved. The content of this work is a preamble for that. A study of the mouse and human olfactory receptors activation in response to two nitro musks stimuli, which are the musk xylol and the musk ketone, are considered here, first, for their wide expanded use in perfumery, but also to show some particular aspects of this process in the case of these two stimuli, which could help to deduce more details and more general aspects in the global olfactory mechanism. A statistical physics modeling using the monolayer model with two independent types of receptor binding sites of the response of the mouse olfactory receptor MOR215-1 and the human olfactory receptor OR5AN1, which are identified as specifically responding to musk compounds, is used to characterize the interaction between the two nitro musk molecules, the mouse and the human olfactory receptors and to determine the olfactory band of these two odorants through the determination of the molar adsorption energies and the adsorption energy distributions. The physico-chemical model parameters can be used for the steric characterization via the calculation of the receptor site size distributions. The docking computation between these two nitro musks and the human olfactory receptor OR5AN1 is performed demonstrating a large similarity in receptor-ligand detection process. Thus, docking finding results prove that the calculated binding affinities were belonging to the spectrum of adsorption energies.


Subject(s)
Adsorption/drug effects , Receptor Protein-Tyrosine Kinases/genetics , Receptors, Cholinergic/genetics , Receptors, Odorant/genetics , Smell/genetics , Animals , Fatty Acids, Monounsaturated/chemistry , Fatty Acids, Monounsaturated/metabolism , Humans , Mice , Models, Chemical , Molecular Docking Simulation , Nitro Compounds/chemistry , Nitro Compounds/pharmacology , Odorants/analysis , Physics , Receptors, Odorant/chemistry , Smell/drug effects , Xylenes/chemistry , Xylenes/pharmacology
13.
Toxins (Basel) ; 13(6)2021 06 19.
Article in English | MEDLINE | ID: mdl-34205294

ABSTRACT

The co-occurrence of multiple mycotoxins, including aflatoxin B1 (AFB1), zearalenone (ZEN) and deoxynivalenol (DON), widely exists in cereal-based animal feed and food. At present, most reported mycotoxins degrading enzymes target only a certain type of mycotoxins. Therefore, it is of great significance for mining enzymes involved in the simultaneous degradation of different types of mycotoxins. In this study, a dye-decolorizing peroxidase-encoding gene BsDyP from Bacillus subtilis SCK6 was cloned and expressed in Escherichia coli BL21/pG-Tf2. The purified recombinant BsDyP was capable of oxidizing various substrates, including lignin phenolic model compounds 2,6-dimethylphenol and guaiacol, the substrate 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid), anthraquinone dye reactive blue 19 and azo dye reactive black 5, as well as Mn2+. In addition, BsDyP could efficiently degrade different types of mycotoxins, including AFB1, ZEN and DON, in presence of Mn2+. More important, the toxicities of their corresponding enzymatic degradation products AFB1-diol, 15-OH-ZEN and C15H18O8 were significantly lower than AFB1, ZEN and DON. In summary, these results proved that BsDyP was a promising candidate for the simultaneous degradation of multiple mycotoxins in animal feed and food.


Subject(s)
Bacillus subtilis/enzymology , Bacterial Proteins/chemistry , Coloring Agents/chemistry , Mycotoxins/chemistry , Peroxidase/chemistry , Anthraquinones/chemistry , Bacterial Proteins/genetics , Color , Escherichia coli/genetics , Guaiacol/chemistry , Manganese/chemistry , Naphthalenesulfonates/chemistry , Peroxidase/genetics , Recombinant Proteins/chemistry , Sulfonic Acids/chemistry , Thiazoles/chemistry , Xylenes/chemistry
14.
ACS Appl Mater Interfaces ; 13(25): 29392-29405, 2021 Jun 30.
Article in English | MEDLINE | ID: mdl-34137577

ABSTRACT

Chemiluminescence immunoassays have been widely employed for diagnosing various diseases. However, because of the extremely low intensity chemiluminescence signals, highly sensitive transducers, such as photomultiplier tubes and image sensors with cooling devices, are required to overcome this drawback. In this study, a hypersensitive photosensor was developed based on cesium lead bromide (CsPbBr3) perovskite quantum dots (QDs) with sufficient high sensitivity for chemiluminescence immunoassays. First, CsPbBr3 QDs with a highly uniform size, that is, 5 nm, were synthesized under thermodynamic control to achieve a high size confinement effect. For the fabrication of the photosensor, MoS2 nanoflakes were used as an electron transfer layer and heat-treated at an optimum temperature. Additionally, a parylene-C film was used as a passivation layer to improve the physical stability and sensitivity of the photosensor. In particular, the trap states on the CsPbBr3 QDs were reduced by the passivation layer, and the sensitivity was increased. Finally, a photosensor based on CsPbBr3 QDs was employed in chemiluminescence immunoassays for the detection of human hepatitis B surface antigen, human immunodeficiency virus antibody, and alpha-fetoprotein (AFP, a cancer biomarker). When compared with the conventionally used equipment, the photosensor was determined to be feasible for application in chemiluminescence immunoassays.


Subject(s)
Calcium Compounds/chemistry , Immunoassay/methods , Lead/chemistry , Luminescent Measurements/methods , Oxides/chemistry , Quantum Dots/chemistry , Titanium/chemistry , Cesium/chemistry , HIV Antibodies/analysis , Hepatitis B Surface Antigens/analysis , Humans , Polymers/chemistry , Xylenes/chemistry
15.
Bioorg Med Chem Lett ; 42: 128047, 2021 06 15.
Article in English | MEDLINE | ID: mdl-33882273

ABSTRACT

The effect of rigidification of the n-butyl linker region of tetrahydroisoquinoline-containing D3R ligands via inclusion of an o-xylenyl motif was examined in this study. Generally, rigidification with an o-xylenyl linker group reduces D3R affinity and negatively impacts selectivity versus D2R for compounds possessing a 6-methoxy-1,2,3,4,-tetrahydroisoquinolin-7-ol primary pharmacophore group. However, D3R affinity appears to be regulated by the primary pharmacophore group and high affinity D3R ligands with 6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline and 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline primary pharmacophore groups were identified. The results of this study also indicate that D3R selectivity versus the σ2R is dictated by the benzamide secondary pharmacophore group, this being facilitated with 4-substituted benzamides. Compounds 5s and 5t were identified as high affinity (Ki < 4 nM) D3R ligands. Docking studies revealed that the added phenyl ring moiety interacts with the Cys181 in D3R which partially accounts for the strong D3R affinity of the ligands.


Subject(s)
Receptors, Dopamine D3/antagonists & inhibitors , Tetrahydroisoquinolines/pharmacology , Xylenes/pharmacology , Dose-Response Relationship, Drug , Humans , Ligands , Molecular Structure , Receptors, Dopamine D3/metabolism , Structure-Activity Relationship , Tetrahydroisoquinolines/chemical synthesis , Tetrahydroisoquinolines/chemistry , Xylenes/chemistry
16.
J Chem Phys ; 154(6): 064111, 2021 Feb 14.
Article in English | MEDLINE | ID: mdl-33588536

ABSTRACT

In this study, the working mechanism of the first light-driven rotary molecular motors used to control an eight-base-pair DNA hairpin has been investigated. In particular, this linker was reported to have promising photophysical properties under physiological conditions, which motivated our work at the quantum mechanical level. Cis-trans isomerization is triggered by photon absorption at wavelengths ranging 300 nm-400 nm, promoting the rotor to the first excited state, and it is mediated by an energy-accessible conical intersection from which the ground state is reached back. The interconversion between the resulting unstable isomer and its stable form occurs at physiological conditions in the ground state and is thermally activated. Here, we compare three theoretical frameworks, generally used in the quantum description of medium-size chemical systems: Linear-Response Time-Dependent Density Functional Theory (LR-TDDFT), Spin-Flip TDDFT (SF-TDDFT), and multistate complete active space second-order perturbation theory on state-averaged complete active space self consistent field wavefunctions (MS-CASPT2//SA-CASSCF). In particular, we show the importance of resorting to a multireference approach to study the rotational cycle of light-driven molecular motors due to the occurrence of geometries described by several configurations. We also assess the accuracy and computational cost of the SF-TDDFT method when compared to MS-CASPT2 and LR-TDDFT.


Subject(s)
Density Functional Theory , Light , Xylenes/chemistry , Xylenes/metabolism , Base Pairing , DNA/chemistry , DNA/metabolism , Isomerism , Models, Molecular
17.
Molecules ; 26(3)2021 Jan 20.
Article in English | MEDLINE | ID: mdl-33498335

ABSTRACT

Perfluorinated tetrathiacalix[4]arene was obtained by heating perfluoro-m-xylene with thiourea or 2,5-difluoro-4,6-bis(trifluoromethyl)benzene-1,3-dithiol at 90 °C. Interaction of perfluoro-m-xylene with resorcinol or orcinol under mild conditions and subsequent heating of the mixture with 2,5-difluoro-4,6-bis(trifluoromethyl)benzene-1,3-dithiol leads to polyfluorinated dioxadithiacalix[4]arenes. Triphenyl and pentaphenyl ethers formed by the interaction of perfluoro-m-xylene with resorcinol under heating with thiourea gives polyfluorinated oxathiacalixarenes containing six and five aromatic nuclei, respectively.


Subject(s)
Benzene Derivatives/chemistry , Benzene/chemistry , Calixarenes/chemistry , Xylenes/chemistry , Biodegradation, Environmental/drug effects , Calixarenes/chemical synthesis , Fluorocarbons/chemistry , Phenols/chemical synthesis , Phenols/chemistry , Sulfides/chemical synthesis , Sulfides/chemistry , Toluene/analogs & derivatives , Toluene/chemistry , Xylenes/chemical synthesis
18.
Environ Toxicol Pharmacol ; 81: 103518, 2021 Jan.
Article in English | MEDLINE | ID: mdl-33132182

ABSTRACT

Combined environmental exposures to the volatile organic compounds (VOCs) Benzene, Toluene, Ethylbenzene, and Xylene (BTEX) pose clear risks to public health. Research into these risks is under-studied even as BTEX levels in the atmosphere are predicted to rise. This review focuses on the available literature using single- and combined-BTEX component inhaled solvent exposures in animal models, necessarily also drawing on findings from models of inhalant abuse and occupational exposures. Health effects of these exposures are discussed for multiple organ systems, but with particular attention on neurobehavioral outcomes such as locomotor activity, impulsivity, learning, and psychopharmacological responses. It is clear that animal models have significant differences in the concentrations, durations and patterns of exposure. Experimental evidence of the deleterious health and neurobehavioral consequences of exposures to the individual components of BTEX were found, but these effects were typically assessed using concentrations and exposure patterns not characteristic of environmental exposure. Future studies with animal models designed appropriately to explore combined BTEX will be necessary and advantageous to discovering health outcomes and more subtle neurobehavioral impacts of long-term environmental exposures.


Subject(s)
Benzene Derivatives , Benzene , Environmental Exposure , Environmental Pollutants , Models, Theoretical , Toluene , Xylenes , Animals , Behavior/drug effects , Benzene/analysis , Benzene/chemistry , Benzene/pharmacokinetics , Benzene/toxicity , Benzene Derivatives/analysis , Benzene Derivatives/chemistry , Benzene Derivatives/pharmacokinetics , Benzene Derivatives/toxicity , Environmental Exposure/adverse effects , Environmental Exposure/analysis , Environmental Pollutants/analysis , Environmental Pollutants/chemistry , Environmental Pollutants/pharmacokinetics , Environmental Pollutants/toxicity , Humans , Solvents/analysis , Solvents/chemistry , Solvents/pharmacokinetics , Solvents/toxicity , Toluene/analysis , Toluene/chemistry , Toluene/pharmacokinetics , Toluene/toxicity , Xylenes/analysis , Xylenes/chemistry , Xylenes/pharmacokinetics , Xylenes/toxicity
19.
Sensors (Basel) ; 20(18)2020 Sep 11.
Article in English | MEDLINE | ID: mdl-32932862

ABSTRACT

Microneedle array electrodes (MNE) showed immense potential for the sensitive monitoring of the bioelectric signals by penetrating the stratum corneum with high electrical impedance. In this paper, we introduce a rigid parylene coated microneedle electrode array and portable electrocardiography (ECG) circuit for monitoring of ECG reducing the motion artifacts. The developed MNE showed stability and durability for dynamic and long-term ECG monitoring in comparison to the typical silver-silver chloride (Ag/AgCl) wet electrodes. The microneedles showed no mechanical failure under the compression force up-to 16 N, but successful penetration of skin tissue with a low insertion force of 5 N. The electrical characteristics of the fabricated MNE were characterized by impedance spectroscopy with equivalent circuit model. The designed wearable wireless ECG monitoring device with MNE proved feasibility of the ECG recording which reduces the noise of movement artifacts during dynamic behaviors.


Subject(s)
Electrocardiography , Polymers/chemistry , Wearable Electronic Devices , Xylenes/chemistry , Electric Impedance , Electrodes
20.
Int J Pharm ; 588: 119713, 2020 Oct 15.
Article in English | MEDLINE | ID: mdl-32755689

ABSTRACT

The purpose of this investigation was to systematically assess the effect of residual solvents on the physical properties of a silicone adhesive-based transdermal system (TDS) containing n-heptane and o-xylene as residual solvents. The processing temperature was varied in this study to obtain various contents of residual solvents in the TDS. The adhesion performance was determined by evaluating the tack, shear, and peel of these TDS at week 0 and week 2. The adhesion measurements showed significant changes in tack values with a decrease in the contents of residual solvents, but the changes in peel and shear were insignificant. The rheological characteristics such as linear viscoelastic region, loss modulus and storage modulus were also measured. The outcome of the rheological measurements was found to be more sensitive to the changes in the contents of residual solvents in comparison to adhesion measurements. These results show that the residual solvent content may affect TDS performance and should be controlled from a product quality and performance perspective.


Subject(s)
Drug Delivery Systems/instrumentation , Heptanes/chemistry , Silicones/chemistry , Solvents/chemistry , Transdermal Patch , Xylenes/chemistry , Adhesiveness , Administration, Cutaneous , Drug Compounding , Elastic Modulus
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