bluuebunny/crossref_metadata_2025 huggingface dataset:
Characterization of Polyphenolic Compounds from Bacopa procumbens and Their Effects on Wound-Healing Process
Authors: Martínez-Cuazitl Adriana , Gómez-García María del Consuelo , Hidalgo-Alegria Oriana , Flores Olivia Medel , Núñez-Gastélum José Alberto , Martínez Eduardo San Martín , Ríos-Cortés Ada María , Garcia-Solis Mario , Pérez-Ishiwara David Guillermo
Published: October 2022

Wounds represent a medical problem that contributes importantly to patient morbidity and to healthcare costs in several pathologies. In Hidalgo, Mexico, the Bacopa procumbens plant has been traditionally used for wound-healing care for several generations; in vitro and in vivo experiments were designed to evaluate the effects of bioactive compounds obtained from a B. procumbens aqueous fraction and to determine the key pathways involved in wound regeneration. Bioactive compounds were characterized by HPLC/QTOF-MS, and proliferation, migration, adhesion, and differentiation studies were conducted on NIH/3T3 fibroblasts. Polyphenolic compounds from Bacopa procumbens (PB) regulated proliferation and cell adhesion; enhanced migration, reducing the artificial scratch area; and modulated cell differentiation. PB compounds were included in a hydrogel for topical administration in a rat excision wound model. Histological, histochemical, and mechanical analyses showed that PB treatment accelerates wound closure in at least 48 h and reduces inflammation, increasing cell proliferation and deposition and organization of collagen at earlier times. These changes resulted in the formation of a scar with better tensile properties. Immunohistochemistry and RT-PCR molecular analyses demonstrated that treatment induces (i) overexpression of transforming growth factor beta (TGF-β) and (ii) the phosphorylation of Smad2/3 and ERK1/2, suggesting the central role of some PB compounds to enhance wound healing, modulating TGF-β activation.
Fullerene-Perylenediimide (C60-PDI) Based Systems: An Overview and Synthesis of a Versatile Platform for Their Anchor Engineering
Authors: Diacon Aurel , Krupka Oksana , Hudhomme Piétrick
Published: October 2022

An overview of the different covalent bonding synthetic strategies of two electron acceptors leading to fullerene-perylenediimide (C60-PDI)-based systems, essentially dyads and triads, is presented, as well as their more important applications. To go further in the development of such electron and photoactive assemblies, an original aromatic platform 5-benzyloxy-3-formylbenzoic acid was synthesized to graft both the PDI dye and the fullerene C60. This new C60-PDI dyad exhibits a free anchoring phenolic function that could be used to attach a third electro- and photoactive unit to study cascade electron and/or energy transfer processes or to obtain unprecedented side-chain polymers in which the C60-PDI dyads are attached as pendant moieties onto the main polymer chain. This C60-PDI dyad was fully characterized, and cyclic voltammetry showed the concomitant reduction process onto both C60 and PDI moieties at identical potential. A quasi-quantitative quenching of fluorescence was demonstrated in this C60-PDI dyad, and an intramolecular energy transfer was suggested between these two units. After deprotection of the benzyloxy group, the free hydroxyl functional group of the platform was used as an anchor to reach a new side-chain methyl methacrylate-based polymer in which the PDI-C60 dyad units are located as pendants of the main polymer chain. Such polymer which associates two complementary acceptors could find interesting applications in optoelectronics and in particular in organic solar cells.
Catalytic Deoxygenation of Hydrolyzed Oil of Chlorella Vulgaris Microalgae over Lanthanum-Embedded HZSM-5 Zeolite Catalyst to Produce Bio-Fuels
Authors: Nuhma Mustafa Jawad , Alias Hajar , Tahir Muhammad , Jazie Ali A.
Published: October 2022

Microalgae is one of the most important sources of green hydrocarbons because it contains a high percentage of lipids and is likely to reduce reliance on fossil fuels. Several zeolite-based catalysts have a short lifetime due to coke-formation deactivation. In this study, a lanthanum-modified HZSM-5 zeolite catalyst for the conversion of crude oil into non-oxygenated compounds (hydrocarbons) and oxygenated compounds has been investigated. The crude oil of Chlorella Vulgaris microalgae was extracted using Soxhlet and converted into hydrolyzed oil (HO) through a transesterification reaction. The experiments were conducted in a batch reactor (300 °C, 1000 rpm, 7 bar of N2, the catalyst to the algal HO ratio of 15% (wt.%) and 6 h). The results were organized into three groups: product yield, chemical composition, and carbon number distribution. The liquid products were investigated, including their elemental composition, higher heating value (HHV), atomic ratios of O/C and H/C, and degree of deoxygenation (DOD%). The loading of lanthanum into HZSM-5 zeolite with different loading percentages enhanced the acid sites needed for the algal HO conversion. Among all the synthesized catalysts, 10%La/HZSM-5 produced the highest conversion of the algal HO, the highest yield of hydrocarbons, the highest HHV, and the highest DOD%; those were 100%, 36.88%, 34.16 MJ/kg, and 56.11%, respectively. The enhanced catalytic conversion was due to the presence of lanthanum, which alters the active sites for the desired reactions of catalytic deoxygenation. The main effect of the modification of the parent HZSM-5 zeolite with lanthanum led to adjusting the acidic sites needed to increase the conversion (%) of the algal HO in the catalytic deoxygenation process and thus increase the hydrocarbon yield (%), which in turn led to an increase in the HHV and DOD%. The proposed La-based zeolite composite is promising for different energy applications due to its unique benefits compared to other expensive and less-stable catalysts.
Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO2 Surfaces: A DFT+U Investigation
Authors: Forrer Daniel , Vittadini Andrea
Published: October 2022

Ti interstitials play a key role in the surface chemistry of TiO2. However, because of their elusive behavior, proof of their participation in catalytic processes is difficult to obtain. Here, we used DFT+U calculations to investigate the interaction between formic acid (FA) and excess Ti atoms on the rutile-TiO2(110) and anatase-TiO2(101) surfaces. The excess Ti atoms favor FA dissociation, while decreasing the relative stability of the bidentate bridging coordination over the monodentate one. FA species interact significantly with the Ti interstitials, favoring their outdiffusion. Eventually, Ti atoms can emerge at the surface forming chelate species, which are more stable than monodentate FA species in the case of rutile, and are even energetically favored in the case of anatase. The presence of Ti adatoms that can directly participate to surface processes should then be considered when formic acid and possibly carboxylate-bearing species are adsorbed onto TiO2 particles.
Developing an Intelligent Data Analysis Approach for Marine Sediments
Authors: Nedyalkova Miroslava , Simeonov Vasil
Published: October 2022

(1) Background: As the chemical and physicochemical properties of marine sediments are closely related to natural and anthropogenic events, it is a real challenge to use their specific assessment as an indicator of environmental pollution discharges. (2) Methods: It is addressed in this study that collection with intelligent data analysis methods, such as cluster analysis, principal component analysis, and source apportionment modeling, are applied for the assessment of the quality of marine sediment and for the identification of the contribution of pollution sources to the formation of the total concentration of polluting species. A study of sediment samples was carried out on 174 samples from three different areas along the coast of the Varna Gulf, Bulgaria. This was performed to determine the effects of pollution. As chemical descriptors, 34 indicators (toxic metals, polyaromatic hydrocarbons, polychlorinated biphenyls, nutrient components, humidity, and ignition loss) were used. The major goal of the present study was to assess the sediment quality in three different areas along the Gulf of Varna, Bulgaria by the source apportionment method. (3) Results: There is a general pattern for identifying three types of pollution sources in each area of the coastline with varying degrees of variation between zone A (industrially impacted zones), zone B (recreational areas), and zone C (anthropogenic and industrial wastes). (4) Conclusions: The quantitative apportionment procedure made it possible to determine the contribution of each identified pollution source for each zone in forming the total pollutant concentrations.
Numerical Interchain Mean-Field Theory for the Specific Heat of the Bimetallic Ferromagnetically Coupled Chain Compound MnNi(NO2)4(en)2 (en = Ethylenediamine)
Authors: Honecker Andreas , Brenig Wolfram , Tiwari Maheshwor , Feyerherm Ralf , Bleckmann Matthias , Süllow Stefan
Published: October 2022

We present a detailed study of the field-dependent specific heat of the bimetallic ferromagnetically coupled chain compound MnNi(NO2)4(en)2, en = ethylenediamine. For this material, which in zero field orders antiferromagnetically below TN=2.45 K, small fields suppress magnetic order. Instead, in such fields, a double-peak-like structure in the temperature dependence of the specific heat is observed. We attribute this behavior to the existence of an acoustic and an optical mode in the spin-wave dispersion as a result of the existence of two different spins per unit cell. We compare our experimental data to numerical results for the specific heat obtained by exact diagonalization and Quantum Monte Carlo simulations for the alternating spin-chain model, using parameters that have been derived from the high-temperature behavior of the magnetic susceptibility. The interchain coupling is included in the numerical treatment at the mean-field level. We observe remarkable agreement between experiment and theory, including the ordering transition, using previously determined parameters. Furthermore, the observed strong effect of an applied magnetic field on the ordered state of MnNi(NO2)4(en)2 promises interesting magnetocaloric properties.
Assessment of the Effects of Triticonazole on Soil and Human Health
Authors: Roman Diana Larisa , Voiculescu Denisa Ioana , Matica Mariana Adina , Baerle Victor , Filimon Marioara Nicoleta , Ostafe Vasile , Isvoran Adriana
Published: October 2022

Triticonazole is a fungicide used to control diseases in numerous plants. The commercial product is a racemate containing (R)- and (S)-triticonazole and its residues have been found in vegetables, fruits, and drinking water. This study considered the effects of triticonazole on soil microorganisms and enzymes and human health by taking into account the enantiomeric structure when applicable. An experimental method was applied for assessing the effects of triticonazole on soil microorganisms and enzymes, and the effects of the stereoisomers on soil enzymes and human health were assessed using a computational approach. There were decreases in dehydrogenase and phosphatase activities and an increase in urease activity when barley and wheat seeds treated with various doses of triticonazole were sown in chernozem soil. At least 21 days were necessary for the enzymes to recover the activities. This was consistent with the diminution of the total number of soil microorganisms in the 14 days after sowing. Both stereoisomers were able to bind to human plasma proteins and were potentially inhibitors of human cytochromes, revealing cardiotoxicity and low endocrine disruption potential. As distinct effects, (R)-TTZ caused skin sensitization, carcinogenicity, and respiratory toxicity. There were no significant differences in the interaction energies of the stereoisomers and soil enzymes, but (S)-TTZ exposed higher interaction energies with plasma proteins and human cytochromes.
Electrochemical Properties of Carbon Fibers from Felts
Authors: Pignol Guilhem , Bassil Patricia , Fontmorin Jean-Marie , Floner Didier , Geneste Florence , Hapiot Philippe
Published: October 2022

Electrochemical behaviors of individual carbon fibers coming from carbon felts were investigated using two different redox couples, 1,1′-dimethanolferrocene and potassium ferrocyanide. Electrochemical responses were examined after different oxidation treatments, then simulated and interpreted using the Kissa 1D software and existing models. Our experiments indicate that a crude carbon fiber behaves as an assembly of sites with different electrochemical reactivities. In such case, the Butler–Volmer law is not appropriate to describe the electron transfer kinetics because of the large created overpotential. Oxidation of the fiber erases the effect by increasing the kinetics of the electron transfer probably by a homogenization and increase of the reactivity on all the fiber. Additionally, analysis of the signal shows the large influence of the convection that affects the electrochemical response even at moderate scan rates (typically below 0.1–0.2 V s−1).
In Vitro and In Vivo Characterization of 89Zirconium-Labeled Lintuzumab Molecule
Authors: Allen Kevin J. H. , Jiao Rubin , Li Jason , Beckford-Vera Denis R. , Dadachova Ekaterina
Published: October 2022

Objective: Positron emission tomography (PET) imaging is a powerful non-invasive method to determine the in vivo behavior of biomolecules. Determining biodistribution and pharmacokinetic (PK) properties of targeted therapeutics can enable a better understanding of in vivo drug mechanisms such as tumor uptake, off target accumulation and clearance. Zirconium-89 (89Zr) is a readily available tetravalent PET-enabling radiometal that has been used to evaluate the biodistribution and PK of monoclonal antibodies. In the current study, we performed in vitro and in vivo characterization of 89Zr-lintuzumab, a radiolabeled anti-CD33 antibody, as a model to evaluate the in vivo binding properties in preclinical models of AML. Methods: Lintuzumab was conjugated to p-SCN-Bn-deferoxamine (DFO) and labeled with 89Zr using a 5:1 µCi:µg specific activity at 37 °C for 1h. The biological activity of 89Zr-lintuzumab was evaluated in a panel of CD33 positive cells using flow cytometry. Fox Chase SCID mice were injected with 2 × 106 OCI-AML3 cells into the right flank. After 12 days, a cohort of mice (n = 4) were injected with 89Zr-lintuzumab via tail vein. PET/CT scans of mice were acquired on days 1, 2, 3 and 7 post 89Zr-lintuzumab injection. To demonstrate 89Zr-lintuzumab specific binding to CD33 expressing tumors in vivo, a blocking study was performed. This cohort of mice (n = 4) was injected with native lintuzumab and 24 h later 89Zr-lintuzumab was administered. This group was imaged 3 and 7 days after injection of 89Zr-lintuzumab. A full ex vivo biodistribution study on both cohorts was performed on day 7. The results from the PET image and ex vivo biodistribution studies were compared. Results: Lintuzumab was successfully radiolabeled with 89Zr resulting in a 99% radiochemical yield. The 89Zr-lintuzumab radioconjugate specifically binds CD33 positive cells in a similar manner to native lintuzumab as observed by flow cytometry. PET imaging revealed high accumulation of 89Zr-lintuzumab in OCI-AML3 tumors within 24h post-injection of the radioconjugate. The 89Zr-lintuzumab high tumor uptake remains for up to 7 days. Tumor analysis of the PET data using volume of interest (VOI) showed significant blocking of 89Zr-lintuzumab in the group pre-treated with native lintuzumab (pre-blocked group), thus indicating specific targeting of CD33 on OCI-AML3 cells in vivo. The tumor uptake findings from the PET imaging study are in agreement with those from the ex vivo biodistribution results. Conclusions: PET imaging of 89Zr-lintuzumab shows high specific uptake in CD33 positive human OCI-AML3 tumors. The results from the image study agree with the observations from the ex vivo biodistribution study. Our findings collectively suggest that PET imaging using 89Zr-lintuzumab could be a powerful drug development tool to evaluate binding properties of anti-CD33 monoclonal antibodies in preclinical cancer models.
Effects of Donepezil Treatment on Brain Metabolites, Gut Microbiota, and Gut Metabolites in an Amyloid Beta-Induced Cognitive Impairment Mouse Pilot Model
Authors: Jo Jae-Kwon , Lee Gihyun , Nguyen Cong Duc , Park Seong-Eun , Kim Eun-Ju , Kim Hyun-Woo , Seo Seung-Ho , Cho Kwang-Moon , Kwon Sun Jae , Kim Jae-Hong , Son Hong-Seok
Published: October 2022

Accumulated clinical and biomedical evidence indicates that the gut microbiota and their metabolites affect brain function and behavior in various central nervous system disorders. This study was performed to investigate the changes in brain metabolites and composition of the fecal microbial community following injection of amyloid β (Aβ) and donepezil treatment of Aβ-injected mice using metataxonomics and metabolomics. Aβ treatment caused cognitive dysfunction, while donepezil resulted in the successful recovery of memory impairment. The Aβ + donepezil group showed a significantly higher relative abundance of Verrucomicrobia than the Aβ group. The relative abundance of 12 taxa, including Blautia and Akkermansia, differed significantly between the groups. The Aβ + donepezil group had higher levels of oxalate, glycerol, xylose, and palmitoleate in feces and oxalate, pyroglutamic acid, hypoxanthine, and inosine in brain tissues than the Aβ group. The levels of pyroglutamic acid, glutamic acid, and phenylalanine showed similar changes in vivo and in vitro using HT-22 cells. The major metabolic pathways in the brain tissues and gut microbiota affected by Aβ or donepezil treatment of Aβ-injected mice were related to amino acid pathways and sugar metabolism, respectively. These findings suggest that alterations in the gut microbiota might influence the induction and amelioration of Aβ-induced cognitive dysfunction via the gut–brain axis. This study could provide basic data on the effects of Aβ and donepezil on gut microbiota and metabolites in an Aβ-induced cognitive impairment mouse model.
Matere Bonds vs. Multivalent Halogen and Chalcogen Bonds: Three Case Studies
Authors: Gomila Rosa M. , Frontera Antonio
Published: October 2022

The term matere bond has been recently used to refer to an attractive noncovalent interaction between any element of group 7 acting as an electrophile and any atom (or group of atoms) acting as a nucleophile. The utilization of metals such as σ-hole donors is starting to attract the attention of the scientific community. In this manuscript, a comparison between matere bonds and well-known σ-hole interactions (halogen and chalcogen bonds) is carried out using three X-ray structures, retrieved from the Cambridge structural database (CSD), and density functional theory calculations (DFT). The novelty of this work resides in the utilization of a neutral Re(VII) system as the matere bond donor and multivalent chalcogen and halogen donors. In fact, as far as our knowledge extends, the description of σ-hole interactions in Se(VI) is unprecedented in the literature. The σ-hole interactions in Re(VII), Se(VI) and Cl(VII) electron acceptors are analyzed and compared using several computational tools.
Pomegranate Flower Extract—The Health-Promoting Properties Optimized by Application of the Box–Behnken Design
Authors: Gościniak Anna , Bazan-Woźniak Aleksandra , Pietrzak Robert , Cielecka-Piontek Judyta
Published: October 2022

Herbal raw materials with antidiabetic activity can be a valuable support to therapy. An optimized extraction process allows for the best possible health-promoting effect. Box–Behnken design was employed to optimize the content of methanol used in the extraction mixture, its time, and temperature. The aim of this study was to enhance the efficiency of the pomegranate flowers extraction process in order to obtain extracts with the highest enzyme inhibition power (α-amylase and α-glucosidase), which is important for the antidiabetic effect and the highest antioxidant activity (DPPH assay). In the Box–Behnken design model, the content of pelargonidin-3,5-glucoside–anthocyanin compound that is associated with antidiabetic activity was also optimized as a variable associated with the action profile of pomegranate flower extracts. The process optimization carried out in this study provides a basis for further research using the pomegranate flower extract with the most potent desired properties, essential for supporting diabetes treatment based on pomegranate flowers.
Structural Variations in the Central Heterocyclic Scaffold of Tripartite 2,6-Difluorobenzamides: Influence on Their Antibacterial Activity against MDR Staphylococcus aureus
Authors: Barbier Thibaut , Badiou Cédric , Davy Floriane , Queneau Yves , Dumitrescu Oana , Lina Gérard , Soulère Laurent
Published: October 2022

Five series of heterocyclic tripartite 2,6-difluorobenzamides, namely 1,2,3-triazoles, 1,2,4- and 1,3,4-oxadiazoles, analogs of reported model anti-staphylococcal compounds, were prepared. The purpose was to investigate the influence of the nature of the heterocyclic central scaffold on the biological activity against three strains of S. aureus, including two drug-resistant ones. Among the 15 compounds of the new collection, a 3-(4-tert-butylphenyl)-1,2,4-oxadiazole linked via a methylene group with a 2,6-difluorobenzamide moiety (II.c) exhibited a minimal inhibitory concentration between 0.5 and 1 µg/mL according to the strain. Subsequent studies on II.c demonstrated no human cytotoxicity, while targeting the bacterial divisome.
Preparation and Characterization of an Ancient Aminopeptidase Obtained from Ancestral Sequence Reconstruction for L-Carnosine Synthesis
Authors: Liu Fan , Shi Yi , Fang Yakun , Liu Zhenshan , Xin Yu , Gu Zhenghua , Guo Zitao , Zhang Liang
Published: October 2022

As a biologically active peptide, L-carnosine has been widely used in the pharmaceutical, cosmetic and health care industries due to its various physiological properties. However, relatively little research is available regarding L-carnosine’s enzymatic synthesis function. In this study, a potential enzyme sequence with the function of carnosine synthesizing was screened out using the ancestral sequence reconstruction (ASR) technique. Identified with L-carnosine synthesis activity, this enzyme was further confirmed using autoproteolytic phenomenon via Western blot and N-terminal sequencing. After purification, the enzymatic properties of LUCA–DmpA were characterized. The melting temperature (Tm) and denaturation enthalpy (ΔH) of LUCA–DmpA were 60.27 ± 1.24 °C and 1306.00 ± 26.73 kJ·mol−1, respectively. Circular dichroism (CD) spectroscopy results showed that this ancestral enzyme was composed of α-helix (35.23 ± 0.06%), β-sheet (11.06 ± 0.06%), β-turn (23.67 ± 0.06%) and random coil (32.03 ± 0.06%). The enzyme was characterized with the optimal temperature and pH of 45 °C and 9.0, respectively. Notably, LUCA–DmpA was also characterized with remarkable pH tolerance based on the observation of more than 85% remaining enzymatic activity after incubation at different pH buffers (pH = 6–11) for 12 h. Additionally, rather than being improved or inhibited by metal ions, its enzymatic activity was found to be promoted by introducing organic solvent with a larger log P value. Based on these homology modeling results, the screened LUCA–DmpA is suggested to have further optimization potential, and thereafter to be offered as a promising candidate for real industrial applications.
Separation and Purification of Two Saponins from Paris polyphylla var. yunnanensis by a Macroporous Resin
Authors: Zhang Xiaoya , Wu Junli , Qin Long , Wang Guangxi , Li Ping , Yu Anmin , Liu Aizhong , Sun Rui
Published: October 2022

An effective method for separating and purifying critical saponins (polyphyllin II and polyphyllin VII) from a Paris polyphylla var. yunnanensis extract was developed in this study which was environmentally friendly and economical. Static adsorption kinetics, thermodynamics, and the dynamic adsorption-desorption of macroporous resins were investigated, and then the conditions of purification and separation were optimized by fitting with an adsorption thermodynamics equation and a kinetic equation. Effective NKA-9 resin from seven macroporous resins was screened out to separate and purify the two saponins. The static adsorption and dynamic adsorption were chemical and physical adsorption dual-processes on the NKA-9 resin. Under the optimum parameters, the contents of polyphyllin II and polyphyllin VII in the product were 17.3-fold and 28.6-fold those in plant extracts, respectively. The total yields of the two saponins were 93.16%. This research thus provides a theoretical foundation for the large-scale industrial production of the natural drugs polyphyllin II and polyphyllin VII.
Differences in Metabolite Composition of Aloe barbadensis Mill. Extracts Lead to Differential Effects on Human Blood T Cell Activity In Vitro
Authors: Ahluwalia Bani , Magnusson Maria K. , Larsson Fredrik , Savolainen Otto , Ross Alastair B. , Öhman Lena
Published: October 2022

Aloe barbadensis Mill. (Aloe) is used for diverse therapeutic properties including immunomodulation. However, owing to the compositionally complex nature of Aloe, bioactive component(s) responsible for its beneficial properties, though thought to be attributed to polysaccharides (acemannan), remain unknown. We therefore aimed to determine the metabolite composition of various commercial Aloe extracts and assess their effects on human blood T cell activity in vitro. Peripheral blood mononuclear cells (PBMC) from healthy donors were stimulated polyclonally in presence or absence of various Aloe extracts. T cell phenotype and proliferation were investigated by flow cytometry. Aloe extracts were analyzed using targeted 1H-NMR spectroscopy for standard phytochemical quality characterization and untargeted gas chromatography mass spectrometry (GC-MS) for metabolite profiling. Aloe extracts differing in their standard phytochemical composition had varying effects on T cell activation, proliferation, apoptosis, and cell-death in vitro, although this was not related to the acemannan content. Furthermore, each Aloe extract had its own distinct metabolite profile, where extracts rich in diverse sugar and sugar-derivatives were associated with reduced T cell activity. Our results demonstrate that all commercial Aloe extracts are unique with distinct metabolite profiles, which lead to differential effects on T cell activity in vitro, independent of the acemannan content.
NMR Investigation of the Interaction of Three Non-Steroidal Anti-Inflammatory Drugs with Human Serum Albumin
Authors: Aiello Federica , Uccello-Barretta Gloria , Picchi Claudio , Nazzi Samuele , Recchimurzo Alessandra , Balzano Federica
Published: October 2022

The understanding of the interaction between non-steroidal anti-inflammatory drugs and human serum albumin plays a fundamental role in the development of new drugs and new therapeutic strategies. Several studies have been performed, nevertheless, the interaction phenomena are still not fully understood. In this work, high-field solution Nuclear Magnetic Resonance (NMR) spectroscopy was applied to compare the strength of the interaction of diclofenac sodium salt, ketorolac tris salt and flurbiprofen sodium salt toward albumin. To this aim, mono- and bi-selective relaxation rate measurements were performed by applying selective π-pulses at the selected frequencies and by following magnetization recovery. On the basis of the dependence of relaxation parameters on albumin concentration, normalized affinity indexes were calculated for several protons of the drugs. Affinity indexes for diclofenac were about five-fold higher in comparison with ketorolac and flurbiprofen. Aromatic moieties of the three drugs and methine protons at the chiral centers of ketorolac and flurbiprofen were more involved in the interaction with albumin. In conclusion, NMR spectroscopy allows not only for the comparison of drug-to-protein affinities but also points out the nature of the drug sites that are more extensively involved in the interaction.
Fluorescent Dynamic Covalent Polymers for DNA Complexation and Templated Assembly
Authors: Kotras Clément , Leclercq Maxime , Roger Maxime , Bouillon Camille , Recupido Antonio , Lebrun Aurélien , Bessin Yannick , Gerbier Philippe , Richeter Sébastien , Ulrich Sébastien , Clément Sébastien , Surin Mathieu
Published: October 2022

Dynamic covalent polymers (DCPs) offer opportunities as adaptive materials of particular interest for targeting, sensing and delivery of biological molecules. In this view, combining cationic units and fluorescent units along DCP chains is attractive for achieving optical probes for the recognition and delivery of nucleic acids. Here, we report on the design of acylhydrazone-based DCPs combining cationic arginine units with π-conjugated fluorescent moieties based on thiophene-ethynyl-fluorene cores. Two types of fluorescent building blocks bearing neutral or cationic side groups on the fluorene moiety are considered in order to assess the role of the number of cationic units on complexation with DNA. The (chir)optical properties of the building blocks, the DCPs, and their complexes with several types of DNA are explored, providing details on the formation of supramolecular complexes and on their stability in aqueous solutions. The DNA-templated formation of DCPs is demonstrated, which provides new perspectives on the assembly of fluorescent DCP based on the nucleic acid structure.
Fabrication of Encapsulated Gemini Surfactants
Authors: Brycki Bogumił , Szulc Adrianna , Kowalczyk Iwona , Brycka Justyna
Published: October 2022

(1) Background: Encapsulation of surfactants is an innovative approach that allows not only protection of the active substance, but also its controlled and gradual release. This is primarily used to protect metallic surfaces against corrosion or to create biologically active surfaces. Gemini surfactants are known for their excellent anticorrosion, antimicrobial and surface properties; (2) Methods: In this study, we present an efficient methods of preparation of encapsulated gemini surfactants in form of alginate and gelatin capsules; (3) Results: The analysis of infrared spectra and images of the scanning electron microscope confirm the effectiveness of encapsulation; (4) Conclusions: Gemini surfactants in encapsulated form are promising candidates for corrosion inhibitors and antimicrobials with the possibility of protecting the active substance against environmental factors and the possibility of controlled outflow.
Enzalutamide Induces Apoptotic Insults to Human Drug-Resistant and -Sensitive Glioblastoma Cells via an Intrinsic Bax-Mitochondrion-Cytochrome C Caspase Cascade Activation Pathway
Authors: Chang Chia-Yu , Chen Jui-Tai , Chen Tso-Hsiao , Chen Ruei-Ming
Published: October 2022

Glioblastoma multiforme (GBM) is the most common and malignant brain tumor. Temozolomide (TMZ) is the first-line chemotherapeutic drug for treating GBM. However, drug resistance is still a challenging issue in GBM therapy. Our preliminary results showed upregulation of androgen receptor (AR) gene expression in human GBM tissues. This study was designed to evaluate the effects of enzalutamide, a specific inhibitor of the AR, on killing drug-resistant and -sensitive glioblastoma cells and the possible mechanisms. Data mining from The Cancer Genome Atlas (TCGA) database revealed upregulation of AR messenger (m)RNA and protein expressions in human GBM tissues, especially in male patients, compared to normal human brains. In addition, expressions of AR mRNA and protein in human TMZ-sensitive U87 MG and -resistant U87 MG-R glioblastoma cells were elevated compared to normal human astrocytes. Exposure of human U87 MG and U87 MG-R cells to enzalutamide concentration- and time-dependently decreased cell viability. As to the mechanism, enzalutamide killed these two types of glioblastoma cells via an apoptotic mechanism. Specifically, exposure to enzalutamide augmented enzyme activities of caspase-9 rather than those of caspase-8. Moreover, enzalutamide successively triggered an elevation in levels of the proapoptotic Bax protein, a reduction in the mitochondrial membrane potential, release of cytochrome c, cascade activation of caspases-3 and -6, DNA fragmentation, and cell apoptosis in human TMZ-sensitive and -resistant glioblastoma cells. Pretreatment with Z-VEID-FMK, an inhibitor of caspase-6, caused significant attenuations in enzalutamide-induced morphological shrinkage, DNA damage, and apoptotic death. Taken together, this study showed that enzalutamide could significantly induce apoptotic insults to human drug-resistant and -sensitive glioblastoma cells via an intrinsic Bax-mitochondrion-cytochrome c-caspase cascade activation pathway. Enzalutamide has the potential to be a drug candidate for treating GBM by targeting the AR signaling axis.
Defatted Seed Residue of Cucumis Melo as a Novel, Renewable and Green Biosorbent for Removal of Selected Heavy Metals from Wastewater: Kinetic and Isothermal Study
Authors: Akhtar Taslim , Batool Fozia , Ahmad Sajjad , Al-Farraj Eida S. , Irfan Ali , Iqbal Shahid , Ullah Sami , Zaki Magdi E. A.
Published: October 2022

The present work was aimed at studying the biosorption of two important heavy metals, viz. Pb and Cr, using defatted seed residue of Cucumis melo as biosorbent. As this study for the biosorption of the selected biosorbent is being carried out for the first time, optimization of the% sorption was carried out with the help of Taguchi method. Three most influential experimental factors were taken into account for this purpose, including the amount of sorbent, amount of sorbate and shaking time. For Pb, maximum% sorption was found to be 94.1%, using 2 g of sorbent and 5 ppm of sorbate after 2 h of shaking. Similarly, for Cr, maximum% sorption was 92.5% using 2 g of sorbent, 10 ppm of sorbate and 3 h of shaking. For Pb, the highest% contribution, which was determined by ANOVA, was given by the amount of sorbate (54.7%) followed by the amount of sorbent (38.8%) and the least contribution was given by the shaking time (6.47%). Similarly, for Cr, the highest% contribution, which was determined by ANOVA, was given by the amount of sorbate (75%) followed by the amount of sorbent (16%) and the least contribution was given by the shaking time (8.65%). Kinetic and isothermal studies were also performed to understand the nature of adsorption mechanism. For this purpose, linear and non-linear forms of three sorption isotherms were employed including Freundlich, Langmuir and Dubnin–Radushkevich isotherm. From these observations, it can be concluded that the defatted seed residue of Cucumis melo can be regarded as a novel, renewable, green and cost-effective biosorbent for removal of heavy metals from wastewater.
Green Preparation of Antimicrobial 1D-Coordination Polymers: [Zn(4,4′-bipy)Cl2]∞ and [Zn(4,4′-bipy)2(OAc)2]∞ by Ultrasonication of Zn(II) Salts and 4,4′-Bipyridine
Authors: Scano Alessandra , Mereu Elisabetta , Cabras Valentina , Mannias Giada , Garau Alessandra , Pilloni Martina , Orrù Germano , Scano Alessandra , Ennas Guido
Published: October 2022

We report on the green preparation of one-dimensional metal coordination polymers by sonochemical approach. The spacer ligand 4,4′-bipyridine was ultrasonicated with chloride or acetate zinc salts to obtain [Zn(4,4′-bipy)Cl2]∞ and [Zn(4,4′-bipy)2(OAc)2]∞, respectively. Benign solvents such as ethanol and water were selected as reaction media, and the synthesis took place in a few minutes—a very short time compared to conventional methods where some days’ synthesis is required. X-ray powder diffraction, Fourier transform infrared spectroscopy, thermal analysis (thermogravimetric and differential scanning calorimetry), and CHN techniques investigated the influence of using different reaction solvents on the chemical, structural, and thermal properties of the final products. The 1D [Zn(4,4′-bipy)Cl2]∞ and [Zn(4,4′-bipy)2(OAc)2]∞ polymers, in agreement with the structures reported in the literature, were obtained in the form of nanocrystals with an average crystal size around 100 nm. As a proof of concept, a set of Gram-positive (Staphylococcus aureus) and Gram-negative bacteria (Klebsiella pneumoniae), and three yeast strains (Candida albicans, Candida krusei, Candida glabrata) were tested to evaluate the antimicrobial activity of the coordination polymers, following the Kirby–Bauer procedure and microplate dilution method. Thus, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and minimal biofilm inhibitory concentration (MBIC) were evaluated. Except for Candida krusei, the compounds showed an appreciable antimicrobial and antibiofilm activity against these strains grown in the liquid medium.
Proficient One-Step Heat-Up Synthesis of Manganese Sulfide Quantum Dots for Solar Cell Applications
Authors: Agoro Mojeed A. , Meyer Edson L.
Published: October 2022

The necessity to develop renewable energy resources that are highly durable and flexible with superior energy density and capacitance ability has attracted considerable interest in the field of solar cell research. Semiconducting compound materials that are easily available, hazard-free and cost-effective are emerging as potential solutions to tackle this challenge. Herein, we present multiple molecular precursors used to grow manganese sulfide nanoparticles through a proficient one-step heat-up approach. For all of the tested samples, the X-ray diffraction peaks correspond to a γ-MnS hexagonal wurtzite structure. UV-Vis spectroscopy yielded absorption wavelengths of 359–420 nm and band-gap energies of 3.78–4.0 eV. Photoluminescence analysis shows characteristics of red and blue shift from 451–602 nm. High-resolution transmission electron microscopy (HRTEM) and selected-area electron diffraction (SAED) reveal a narrow size distribution with nanosticks and large contact areas, which are critical for improved catalytic performance. The current study provides an improved pathway to a well-grown and uniform nanocrystal structure for applications in energy devices.
Eco-Friendly Synthesis of an Oxovanadium(IV)-bis(abietate) Complex with Antimicrobial Action
Authors: Schons Aline B. , Correa Jamille S. , Appelt Patricia , Meneguzzi Daiane , Cunha Mário A. A. , Bittencourt Carla , Toma Henrique E. , Anaissi Fauze J.
Published: October 2022

The search for less expensive and viable products is always one of the challenges for research development. Commonly, the synthesis of coordination compounds involves expensive ligands, through expensive and low-yield routes, in addition to generating toxic and unusable residues. In this work, the organic ligand used is derived from the resin of a reforestation tree, Pinus elliottii var. elliottii. The synthesis method used Pinus resin and an aqueous solution of vanadium(III) chloride at a temperature of 80 °C. The procedure does not involve organic solvents and does not generate toxic residues, thus imparting the complex formation reaction a green chemistry character. The synthesis resulted in an unprecedented oxovanadium(IV)-bis(abietate) complex, which was characterized by mass spectrometry (MS), chemical analysis (CHN), vibrational (FTIR) and electronic spectra (VISIBLE), X-ray diffraction (XRD), and thermal analysis (TG/DTA). Colorimetric studies were performed according to the CIELAB color space. The structural formula found, consisted of a complex containing two abietate ligands, [VO(C20H29O2)2]. The VO(IV)-bis(abietate) complex was applied against microorganisms and showed promising results in antibacterial and antifungal activity. The best result of inhibitory action was against the strains of Gram-positive bacteria S. aureus and L. monocytogenes, with minimum inhibitory concentration (MIC) values of 62.5 and 125 μmol L−1, respectively. For Gram-negative strains the results were 500 μmol L−1 for E. coli; and 1000 μmol L−1 for Salmonella enterica Typhimurium. Antifungal activity was performed against Candida albicans, where the MIC was 15.62 μmol L−1, and for C. tropicalis it was 62.5 μmol L−1. According to the MFC analysis, the complex presented, in addition to the fungistatic action, a fungicidal action, as there was no growth of fungi on the plates tested. The results found for the tests demonstrate that the VO(IV)-bis(abietate) complex has great potential as an antimicrobial and mainly antifungal agent. In this way, the pigmented ink with antimicrobial activity could be used in environments with a potential risk of contamination, preventing the spread of microorganisms harmful to health.
Antibacterial and Antifungal Silver Nanoparticles with Tunable Size Embedded in Various Cellulose-Based Matrices
Authors: Biliuta Gabriela , Bostănaru-Iliescu Andra-Cristina , Mareș Mihai , Pavlov-Enescu Carla , Năstasă Valentin , Burduniuc Olga , Coseri Sergiu
Published: October 2022

The aim of this study was to synthesize silver nanoparticles (AgNPs) using cellulose derivatives and to evaluate their antimicrobial potential. As effective reducing and stabilizing agents for AgNPs, cellulose derivatives, such as hydroxypropyl cellulose (HPC), methylcellulose (MC), ethylcellulose (EC), and cellulose acetate (CA), were used. Their ability to reduce silver ions as well as the size of the resulting AgNPs were compared. The formation and stability of the reduced AgNPs in the solution were monitored using UV-Vis analysis. The size, morphology, and charge of the AgNPs were evaluated. We found that, when using cellulosic derivatives, AgNPs with sizes ranging from 17 to 89 nm and different stabilities were obtained. The parameters, such as size and ζ potential indicate the stability of AgNPs, with AgNPs-CA and AgNPs-HPC being considered more stable than AgNPs-EC and AgNPs-MC since they show higher ζ potential values. In addition, the AgNPs showed antimicrobial activity against all reference strains and clinical isolates. MIC values between 0.0312 and 0.125 mM had a bactericidal effect on both Gram-positive and Gram-negative bacteria. The fungicidal effect was obtained at a MIC value of 0.125 mM. These results may provide rational support in the design of medical gauze products, including gauze pads, rolls, and sponges.
Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis
Authors: Nisar Rabia , Ahmad Saeed , Khan Kashif-ur-Rehman , Sherif Asmaa E. , Alasmari Fawaz , Almuqati Afaf F. , Ovatlarnporn Chitchamai , Khan Mohsin Abbas , Umair Muhammad , Rao Huma , Ghalloo Bilal Ahmad , Khurshid Umair , Dilshad Rizwana , Nassar Khaled S. , Korma Sameh A.
Published: October 2022

Verbena officinalis L. is a traditionally important medicinal herb that has a rich source of bioactive phytoconstituents with biological benefits. The objective of this study was to assess the metabolic profile and in vitro biological potential of V. officinalis. The bioactive phytoconstituents were evaluated by preliminary phytochemical studies, estimation of polyphenolic contents, and gas chromatography-mass spectrometry (GC-MS) analysis of all fractions (crude methanolic, n-hexane, ethyl acetate, and n-butanol) of V. officinalis. The biological investigation was performed by different assays including antioxidant assays (DPPH, ABTS, CUPRAC, and FRAP), enzyme inhibition assays (urease and α-glucosidase), and hemolytic activity. The ethyl acetate extract had the maximum concentration of total phenolic and total flavonoid contents (394.30 ± 1.09 mg GAE·g−1 DE and 137.35 ± 0.94 mg QE·g−1 DE, respectively). Significant antioxidant potential was observed in all fractions by all four antioxidant methods. Maximum urease inhibitory activity in terms of IC50 value was shown by ethyl acetate fraction (10 ± 1.60 µg mL−1) in comparison to standard hydroxy urea (9.8 ± 1.20 µg·mL−1). The n-hexane extract showed good α-glucosidase inhibitory efficacy (420 ± 20 µg·mL−1) as compared to other extract/fractions. Minimum hemolytic activity was found in crude methanolic fraction (6.5 ± 0.94%) in comparison to positive standard Triton X-100 (93.5 ± 0.48%). The GC-MS analysis of all extract/fractions of V. officinalis including crude methanolic, n-hexane, ethyl acetate, and n-butanol fractions, resulted in the identification of 24, 56, 25, and 9 bioactive compounds, respectively, with 80% quality index. Furthermore, the bioactive compounds identified by GC-MS were analyzed using in silico molecular docking studies to determine the binding affinity between ligands and enzymes (urease and α-glucosidase). In conclusion, V. officinalis possesses multiple therapeutical potentials, and further research is needed to explore its use in the treatment of chronic diseases.
Photophysical and Primary Self-Referencing Thermometric Properties of Europium Hydrogen-Bonded Triazine Frameworks
Authors: Yang Chaoqing , Mara Dimitrije , Goura Joydeb , Artizzu Flavia , Van Deun Rik
Published: October 2022

Lanthanide hydrogen-bonded organic frameworks (LnHOFs) are recently emerging as a novel versatile class of multicomponent luminescent materials with promising potential applications in optics and photonics. Trivalent europium (Eu3+) incorporated polymeric hydrogen-bonded triazine frameworks (PHTF:Eu) have been successfully obtained via a facile and low-cost thermal pyrolysis route. The PHTF:Eu material shows a porous frame structure principally composed of isocyanuric acid and ammelide as a minor constituent. Intense red luminescence with high colour-purity from Eu3+ is obtained by exciting over a broad absorption band peaked at 300 nm either at room or low temperature. The triazine-based host works as excellent optical antenna towards Eu3+, yielding ~42% sensitization efficiency (ηsens) and an intrinsic quantum yield of Eu3+ emission (ΦEu) as high as ~46%. Temperature-dependent emission studies show that PHTF:Eu displays relatively high optical stability at elevated temperatures in comparison to traditional inorganic phosphors. The retrieved activation energy of 89 meV indicates that thermal quenching mechanisms are attributed to the intrinsic energy level structure of the metal-triazine assembly, possibly via a thermally activated back transfer to ligand triplet or CT states. Finally, by using an innovative approach based on excitation spectra, we demonstrate that PHTF:Eu can work as a universal primary self-referencing thermometer based on a single-emitting center with excellent relative sensitivity in the cryogenic temperature range.
Holmium Complex with Phospholipids as 1H NMR Relaxational Sensor of Temperature and Viscosity
Authors: Selyutina Olga Yu. , Babailov Sergei P.
Published: October 2022

The sensitivity of Ho–phospholipid complexes to changes in the membrane viscosity of liposomes was checked. An increase in viscosity was observed for DPPC and DMPC near the phase-transition temperature. Ho–phospholipid complexes could be used as sensors of local membrane viscosity in NMR and MRI technologies.
Classification of Aggregates Using Multispectral Two-Dimensional Angular Light Scattering Simulations
Authors: Mendoza Jaeda M. , Chen Kenzie , Walters Sequoyah , Shipley Emily , Aptowicz Kevin B. , Holler Stephen
Published: October 2022

Airborne particulate matter plays an important role in climate change and health impacts, and is generally irregularly shaped and/or forms agglomerates. These particles may be characterized through their light scattering signals. Two-dimensional angular scattering from such particles produce a speckle pattern that is influenced by their morphology (shape and material composition). In what follows, we revisit morphological descriptors obtained from computationally generated light scattering patterns from aggregates of spherical particles. These descriptors are used as inputs to a multivariate statistical algorithm and then classified via supervised machine learning algorithms. The classification results show improved accuracy over previous efforts and demonstrate the utility of the proposed morphological descriptors.