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Highly Sensitive Adsorption and Detection of Iodide in Aqueous Solution by a Post-Synthesized Zirconium-Organic Framework
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Design of a Chiral DES and Its Use in Organolitium Chemistry
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The Intriguing mitoNEET: Functional and Spectroscopic Properties of a Unique [2Fe-2S] Cluster Coordination Geometry
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Enhanced Degradation of Antibiotic by Peroxydisulfate Catalysis with [email protected]: Simultaneous 1O2 Oxidation and Electron-Transfer Regime
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Repairing Damaged Hair Using Hyaluronate
Journal Description
Molecules
Molecules
is the leading international, peer-reviewed, open access journal of chemistry. Molecules is published semimonthly online by MDPI. The International Society of Nucleosides, Nucleotides & Nucleic Acids (IS3NA), the Spanish Society of Medicinal Chemistry (SEQT) and the International Society of Heterocyclic Chemistry (ISHC) are affiliated with Molecules and their members receive a discount on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), PubMed, MEDLINE, PMC, Reaxys, Embase, CaPlus / SciFinder, MarinLit, AGRIS, and other databases.
- Journal Rank: JCR - Q2 (Chemistry, Multidisciplinary) / CiteScore - Q1 (Chemistry (miscellaneous))
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 13.4 days after submission; acceptance to publication is undertaken in 3.5 days (median values for papers published in this journal in the second half of 2022).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
- Sections: published in 26 topical sections.
- Testimonials: See what our editors and authors say about Molecules.
- Companion journals for Molecules include: Foundations and Photochem.
Impact Factor:
4.927 (2021);
5-Year Impact Factor:
5.110 (2021)
Latest Articles
Autoxidation Kinetics of Tetrahydrobiopterin—Giving Quinonoid Dihydrobiopterin the Consideration It Deserves
Molecules 2023, 28(3), 1267; https://doi.org/10.3390/molecules28031267 (registering DOI) - 28 Jan 2023
Abstract
In humans, tetrahydrobiopterin (H4Bip) is the cofactor of several essential hydroxylation reactions which dysfunction cause very serious diseases at any age. Hence, the determination of pterins in biological media is of outmost importance in the diagnosis and monitoring of H4Bip deficiency. More than
[...] Read more.
In humans, tetrahydrobiopterin (H4Bip) is the cofactor of several essential hydroxylation reactions which dysfunction cause very serious diseases at any age. Hence, the determination of pterins in biological media is of outmost importance in the diagnosis and monitoring of H4Bip deficiency. More than half a century after the discovery of the physiological role of H4Bip and the recent advent of gene therapy for dopamine and serotonin disorders linked to H4Bip deficiency, the quantification of quinonoid dihydrobiopterin (qH2Bip), the transient intermediate of H4Bip, has not been considered yet. This is mainly due to its short half-life, which goes from 0.9 to 5 min according to previous studies. Based on our recent disclosure of the specific MS/MS transition of qH2Bip, here, we developed an efficient HPLC-MS/MS method to achieve the separation of qH2Bip from H4Bip and other oxidation products in less than 3.5 min. The application of this method to the investigation of H4Bip autoxidation kinetics clearly shows that qH2Bip’s half-life is much longer than previously reported, and mostly longer than that of H4Bip, irrespective of the considered experimental conditions. These findings definitely confirm that an accurate method of H4Bip analysis should include the quantification of qH2Bip.
Full article
(This article belongs to the Special Issue Sample Preparation-Quo Vadis: Current Status of Sample Preparation Approaches-3rd Edition)
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Open AccessArticle
Polysaccharides from Nitraria retusa Fruit: Extraction, Purification, Structural Characterization, and Antioxidant Activities
Molecules 2023, 28(3), 1266; https://doi.org/10.3390/molecules28031266 (registering DOI) - 28 Jan 2023
Abstract
Polysaccharides are important bioactive components of Nitraria retusa fruit (NRF). In this study, the ultrasonic-assisted extraction (UAE) conditions of polysaccharides from Nitraria retusa fruit (NRFPs) were optimized by response surface methodology (RSM). The structural characteristics and antioxidant activity were investigated. The maximum NRFPs
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Polysaccharides are important bioactive components of Nitraria retusa fruit (NRF). In this study, the ultrasonic-assisted extraction (UAE) conditions of polysaccharides from Nitraria retusa fruit (NRFPs) were optimized by response surface methodology (RSM). The structural characteristics and antioxidant activity were investigated. The maximum NRFPs yield of 3.35% was obtained under the following optimal conditions: temperature of 59.5 °C, time of 30.5 min, liquid-to-solid ratio of 19.5 mL/g. Three polysaccharide fractions, NRFP-1 (20.01 kDa), NRFP-2 (28.96 kDa), and NRFP-3 (67.45 kDa), were isolated. Glucose, galactose, and arabinose in different percentages were identified as the primary monosaccharide units. The Fourier transform infrared spectrometer (FT-IR) and nuclear magnetic resonance (NMR) analysis indicated the presence of α- and β-glycosidic bonds in NRFPs. The NRFP-3 exhibited the highest scavenging activities against DPPH, ABTS, -OH free radicals, and Fe+3-reducing activity.
Full article
(This article belongs to the Special Issue Research and Application of Plant Sourced Polysaccharides)
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Open AccessArticle
Edible Plant Extracts against Aedes aegypti and Validation of a Piper nigrum L. Ethanolic Extract as a Natural Insecticide
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, , , , , and
Molecules 2023, 28(3), 1264; https://doi.org/10.3390/molecules28031264 (registering DOI) - 28 Jan 2023
Abstract
The Aedes aegypti mosquito significantly impacts public health, with vector control remaining the most efficient means of reducing the number of arboviral disease cases. This study screened the larvicidal and pupicidal activity of common edible plant extracts. Piper nigrum L. (black pepper) extract
[...] Read more.
The Aedes aegypti mosquito significantly impacts public health, with vector control remaining the most efficient means of reducing the number of arboviral disease cases. This study screened the larvicidal and pupicidal activity of common edible plant extracts. Piper nigrum L. (black pepper) extract production was optimized using accelerated solvent extraction (ASE) and validated following regulatory requirements using HPLC-PDA analytical methodology to quantify its major component–piperine. Larvicidal activity was determined for the standardized P. nigrum fruit ethanol extract (LC50 1.1 µg/mL) and piperine standard (LC50 19.0 µg/mL). Furthermore, 9-day residual activity was determined for the extract (4 µg/mL) and piperine (60 µg/mL), with daily piperine quantification. Semi-field trials of solid extract formulations demonstrated 24-day activity against Ae. aegypti larvae. Thus, the standardized P. nigrum extract emerges as a potential candidate for insecticide development to control the arboviral vector.
Full article
(This article belongs to the Special Issue Extraction, Separation and Identification of Compounds from Natural Sources)
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Open AccessArticle
Ionic Liquid-Dispersive Micro-Extraction and Detection by High Performance Liquid Chromatography–Mass Spectrometry for Antifouling Biocides in Water
Molecules 2023, 28(3), 1263; https://doi.org/10.3390/molecules28031263 (registering DOI) - 28 Jan 2023
Abstract
A simple analytical method was developed and evaluated for the determination of two antifouling biocides using an ionic liquid-dispersive liquid–liquid micro-extraction (IL-DLLME) and a high-performance liquid chromatography–electrospray ionization mass spectrometry (LC-ESI-MS) analysis. Irgarol 1051 and Sea-Nine 211 were extracted from deionized water, lake
[...] Read more.
A simple analytical method was developed and evaluated for the determination of two antifouling biocides using an ionic liquid-dispersive liquid–liquid micro-extraction (IL-DLLME) and a high-performance liquid chromatography–electrospray ionization mass spectrometry (LC-ESI-MS) analysis. Irgarol 1051 and Sea-Nine 211 were extracted from deionized water, lake water, and seawater using IL 1-hexyl-3-methylimidazolium hexafluorophosphate ([HMIm][PF6]) and ethyl acetate as the extraction solvent and the dispersion solvent. Several factors were considered, including the type and volume of extraction and dispersive solvent, IL amount, sample pH, salt effect, and cooling temperature. The developed method resulted in a recovery range of 78.7–90.3%, with a relative standard deviation (RSD, n = 3) less than 7.5%. The analytes were enriched greater than 40-fold, and the limits of detection (LOD) for two antifouling biocides were 0.01–0.1 μg L−1. The method was effectively applied for the analysis of real samples of freshwater as well as samples of seawater.
Full article
(This article belongs to the Special Issue Chromatographic Analysis of Pesticide in Environmental and Food)
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Open AccessArticle
Nur77 Serves as a Potential Prognostic Biomarker That Correlates with Immune Infiltration and May Act as a Good Target for Prostate adenocarcinoma
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, , , , , , , , , and
Molecules 2023, 28(3), 1238; https://doi.org/10.3390/molecules28031238 (registering DOI) - 28 Jan 2023
Abstract
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Prostate adenocarcinoma (PRAD) is the most frequent malignancy, and is the second leading cause of death due to cancer in men. Thus, new prognostic biomarkers and drug targets for PRAD are urgently needed. As we know, nuclear receptor Nur77 is important in cancer
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Prostate adenocarcinoma (PRAD) is the most frequent malignancy, and is the second leading cause of death due to cancer in men. Thus, new prognostic biomarkers and drug targets for PRAD are urgently needed. As we know, nuclear receptor Nur77 is important in cancer development and changes in the tumor microenvironment; whereas, the function of Nur77 in PRAD remains to be elucidated. The TCGA database was used to explore the Nur77 expression and its role in the prognosis of PRAD. It was shown that Nur77 was down regulated in PRAD, and low Nur77 expression was correlated with advanced clinical pathologic characteristics (high grade, histological type, age) and poor prognosis. Furthermore, key genes screening was examined by univariate Cox analysis and Kaplan-Meier survival. Additionally, Nur77 was closely related to immune infiltration and some anti-tumor immune functions. The differentially expressed genes (DEGs) were presented by protein-protein interaction (PPI) network analysis. Therefore, the expression level of Nur77 might help predict the survival of PRAD cases, which presents a new insight and a new target for the treatment of PRAD. In vitro experiments verified that natural product malayoside targeting Nur77 exhibited significant therapeutic effects on PRAD and largely induced cell apoptosis by up-regulating the expression of Nur77 and its mitochondrial localization. Taken together, Nur77 is a prognostic biomarker for patients with PRAD, which may refresh the profound understanding of PRAD individualized treatment.
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Open AccessArticle
Aluminum Salen Complexes Modified with Unsaturated Alcohol: Synthesis, Characterization, and Their Activity towards Ring-Opening Polymerization of -Caprolactone and D,L-Lactide
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, , , , , and
Molecules 2023, 28(3), 1262; https://doi.org/10.3390/molecules28031262 (registering DOI) - 27 Jan 2023
Abstract
A highly efficient one-step approach to the macromonomer synthesis using modified aluminum complexes as catalysts of ring-opening polymerization (ROP) of -caprolactone and D,L-lactide was developed. The syntheses, structures, and catalytic activities of a wide range of aluminum salen complexes, 3a-c
[...] Read more.
A highly efficient one-step approach to the macromonomer synthesis using modified aluminum complexes as catalysts of ring-opening polymerization (ROP) of -caprolactone and D,L-lactide was developed. The syntheses, structures, and catalytic activities of a wide range of aluminum salen complexes, 3a-c, functionalized with unsaturated alcohol (HO(CH2)4OCH=CH2) are reported. X-Ray diffraction studies revealed a tetragonal pyramidal structure for 3c. Among the complexes 3a-с, the highest activity in bulk ROP of ε-caprolactone and D,L-lactide was displayed by 3b, affording polyesters with controlled molecular weights at low monomer to initiator ratios (Mn up to 15,000 g mol−1), relatively high polydispersities (Ð1.8) and high number-average functionalities (Fn up to 85%).
Full article
(This article belongs to the Special Issue The Chemistry of Imines)
Open AccessArticle
Curcumin and Andrographolide Co-Administration Safely Prevent Steatosis Induction and ROS Production in HepG2 Cell Line
by
, , , , , , , , , , and
Molecules 2023, 28(3), 1261; https://doi.org/10.3390/molecules28031261 (registering DOI) - 27 Jan 2023
Abstract
Non-alcoholic fatty liver disease (NAFLD) is an emerging chronic liver disease worldwide. Curcumin and andrographolide are famous for improving hepatic functions, being able to reverse oxidative stress and release pro-inflammatory cytokines, and they are implicated in hepatic stellate cell activation and in liver
[...] Read more.
Non-alcoholic fatty liver disease (NAFLD) is an emerging chronic liver disease worldwide. Curcumin and andrographolide are famous for improving hepatic functions, being able to reverse oxidative stress and release pro-inflammatory cytokines, and they are implicated in hepatic stellate cell activation and in liver fibrosis development. Thus, we tested curcumin and andrographolide separately and in combination to determine their effect on triglyceride accumulation and ROS production, identifying the differential expression of genes involved in fatty liver and oxidative stress development. In vitro steatosis was induced in HepG2 cells and the protective effect of curcumin, andrographolide, and their combination was observed evaluating cell viability, lipid and triglyceride content, ROS levels, and microarray differential gene expression. Curcumin, andrographolide, and their association were effective in reducing steatosis, triglyceride content, and ROS stress, downregulating the genes involved in lipid accumulation. Moreover, the treatments were able to protect the cytotoxic effect of steatosis, promoting the expression of survival and anti-inflammatory genes. The present study showed that the association of curcumin and andrographolide could be used as a therapeutic approach to counter high lipid content and ROS levels in steatosis liver, avoiding the possible hepatotoxic effect of curcumin. Furthermore, this study improved our understanding of the antisteatosis and hepatoprotective properties of a curcumin and andrographolide combination.
Full article
(This article belongs to the Special Issue Discovery of Bioactive Ingredients from Natural Products III)
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Open AccessArticle
Mesoporous Silica Nanoparticles Coated with Carboxymethyl Chitosan for 5-Fluorouracil Ocular Delivery: Characterization, In Vitro and In Vivo Studies
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, , , , , , and
Molecules 2023, 28(3), 1260; https://doi.org/10.3390/molecules28031260 (registering DOI) - 27 Jan 2023
Abstract
This study investigates the development of topically applied non-invasive amino-functionalized silica nanoparticles (AMSN) and O-Carboxymethyl chitosan-coated AMSN (AMSN-CMC) for ocular delivery of 5-Fluorouracil (5-FU). Particle characterization was performed by the DLS technique (Zeta-Sizer), and structural morphology was examined by SEM and TEM. The
[...] Read more.
This study investigates the development of topically applied non-invasive amino-functionalized silica nanoparticles (AMSN) and O-Carboxymethyl chitosan-coated AMSN (AMSN-CMC) for ocular delivery of 5-Fluorouracil (5-FU). Particle characterization was performed by the DLS technique (Zeta-Sizer), and structural morphology was examined by SEM and TEM. The drug encapsulation and loading were determined by the indirect method using HPLC. Physicochemical characterizations were performed by NMR, TGA, FTIR, and PXRD. In vitro release was conducted through a dialysis membrane in PBS (pH 7.4) using modified Vertical Franz diffusion cells. The mucoadhesion ability of the prepared nanoparticles was tested using the particle method by evaluating the change in zeta potential. The transcorneal permeabilities of 5-FU from AMNS-FU and AMSN-CMC-FU gel formulations were estimated through excised goat cornea and compared to that of 5-FU gel formulation. Eye irritation and ocular pharmacokinetic studies from gel formulations were evaluated in rabbit eyes. The optimum formulation of AMSN-CMC-FU was found to be nanoparticles with a particle size of 249.4 nm with a polydispersity of 0.429, encapsulation efficiency of 25.8 ± 5.8%, and drug loading capacity of 5.2 ± 1.2%. NMR spectra confirmed the coating of AMSN with the CMC layer. In addition, TGA, FTIR, and PXRD confirmed the drug loading inside the AMSN-CMC. Release profiles showed 100% of the drug was released from the 5-FU gel within 4 h, while AMSN-FU gel released 20.8% of the drug and AMSN-CMC-FU gel released around 55.6% after 4 h. AMSN-CMC-FU initially exhibited a 2.45-fold increase in transcorneal flux and apparent permeation of 5-FU compared to 5-FU gel, indicating a better corneal permeation. Higher bioavailability of AMSN-FU and AMSN-CMC-FU gel formulations was found compared to 5-FU gel in the ocular pharmacokinetic study with superior pharmacokinetics parameters of AMSN-CMC-FU gel. AMSN-CMC-FU showed 1.52- and 6.14-fold higher AUC0-inf in comparison to AMSN-FU and 5-FU gel, respectively. AMSN-CMC-FU gel and AMSN-FU gel were “minimally irritating” to rabbit eyes but showed minimal eye irritation potency in comparison to the 5 FU gel. Thus, the 5-FU loaded in AMSN-CMC gel could be used as a topical formulation for the treatment of ocular cancer.
Full article
(This article belongs to the Special Issue New Nanomaterials for Diagnostic and Drug Delivery)
Open AccessReview
Electrochemical Nanosensors for Sensitization of Sweat Metabolites: From Concept Mapping to Personalized Health Monitoring
Molecules 2023, 28(3), 1259; https://doi.org/10.3390/molecules28031259 (registering DOI) - 27 Jan 2023
Abstract
Sweat contains a broad range of important biomarkers, which may be beneficial for acquiring non-invasive biochemical information on human health status. Therefore, highly selective and sensitive electrochemical nanosensors for the non-invasive detection of sweat metabolites have turned into a flourishing contender in the
[...] Read more.
Sweat contains a broad range of important biomarkers, which may be beneficial for acquiring non-invasive biochemical information on human health status. Therefore, highly selective and sensitive electrochemical nanosensors for the non-invasive detection of sweat metabolites have turned into a flourishing contender in the frontier of disease diagnosis. A large surface area, excellent electrocatalytic behavior and conductive properties make nanomaterials promising sensor materials for target-specific detection. Carbon-based nanomaterials (e.g., CNT, carbon quantum dots, and graphene), noble metals (e.g., Au and Pt), and metal oxide nanomaterials (e.g., ZnO, MnO2, and NiO) are widely used for modifying the working electrodes of electrochemical sensors, which may then be further functionalized with requisite enzymes for targeted detection. In the present review, recent developments (2018–2022) of electrochemical nanosensors by both enzymatic as well as non-enzymatic sensors for the effectual detection of sweat metabolites (e.g., glucose, ascorbic acid, lactate, urea/uric acid, ethanol and drug metabolites) have been comprehensively reviewed. Along with this, electrochemical sensing principles, including potentiometry, amperometry, CV, DPV, SWV and EIS have been briefly presented in the present review for a conceptual understanding of the sensing mechanisms. The detection thresholds (in the range of mM–nM), sensitivities, linear dynamic ranges and sensing modalities have also been properly addressed for a systematic understanding of the judicious design of more effective sensors. One step ahead, in the present review, current trends of flexible wearable electrochemical sensors in the form of eyeglasses, tattoos, gloves, patches, headbands, wrist bands, etc., have also been briefly summarized, which are beneficial for on-body in situ measurement of the targeted sweat metabolites. On-body monitoring of sweat metabolites via wireless data transmission has also been addressed. Finally, the gaps in the ongoing research endeavors, unmet challenges, outlooks and future prospects have also been discussed for the development of advanced non-invasive self-health-care-monitoring devices in the near future.
Full article
(This article belongs to the Special Issue Construction and Characterization of Electrochemical Sensors and Biosensors Modified with Nanomaterials)
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Steviol Glycosides from Stevia rebaudiana: An Updated Overview of Their Sweetening Activity, Pharmacological Properties, and Safety Aspects
Molecules 2023, 28(3), 1258; https://doi.org/10.3390/molecules28031258 (registering DOI) - 27 Jan 2023
Abstract
This literature-based review synthesizes the available scientific information about steviol glycosides as natural sweeteners and molecules with therapeutic potential. In addition, it discusses the safety concerns regarding human consumption. Steviol glycosides exhibit a superior sweetener proficiency to that of sucrose and are noncaloric,
[...] Read more.
This literature-based review synthesizes the available scientific information about steviol glycosides as natural sweeteners and molecules with therapeutic potential. In addition, it discusses the safety concerns regarding human consumption. Steviol glycosides exhibit a superior sweetener proficiency to that of sucrose and are noncaloric, noncariogenic, and nonfermentative. Scientific evidence encourages stevioside and rebaudioside A as sweetener alternatives to sucrose and supports their use based on their absences of harmful effects on human health. Moreover, these active compounds isolated from Stevia rebaudiana possess interesting medicinal activities, including antidiabetic, antihypertensive, anti-inflammatory, antioxidant, anticancer, and antidiarrheal activity. The described bioactivities of steviol glycosides deserve special attention based on their dose dependence and specific pathological situations. Further clinical research is needed to understand underlying mechanisms of action, therapeutic indexes, and pharmacological applications.
Full article
(This article belongs to the Special Issue Bioactive Ingredients in Foods: A Challenging Journey to Bioefficacy)
Open AccessCommunication
A Novel Photoluminescent Ag/Cu Cluster Exhibits a Chromic Photoluminescence Response towards Volatile Organic Vapors
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, , , , , , and
Molecules 2023, 28(3), 1257; https://doi.org/10.3390/molecules28031257 (registering DOI) - 27 Jan 2023
Abstract
A new Ag/Cu bimetallic cluster [Ag10Cu6(bdppthi)2(C≡CPh)12(EtOH)2](ClO4)4 (1, bdppthi = N,N’-bis(diphenylphosphanylmethyl)-tetrahydroimidazole) exhibited strong phosphorescent (PL) emission at 644 nm upon excitation at 400 nm. Removal of
[...] Read more.
A new Ag/Cu bimetallic cluster [Ag10Cu6(bdppthi)2(C≡CPh)12(EtOH)2](ClO4)4 (1, bdppthi = N,N’-bis(diphenylphosphanylmethyl)-tetrahydroimidazole) exhibited strong phosphorescent (PL) emission at 644 nm upon excitation at 400 nm. Removal of the coordinated EtOH molecules in 1 resulted in derivative 1a, which exhibited significant red-shifted emission at 678 nm. The structure and PL of 1 was restored on exposure to EtOH vapor. Cluster 1a also exhibited a vapor-chromic PL response towards other common organic solvent vapors including acetone, MeOH and MeCN. A PMMA film of 1a was developed as a reusable visible sensor for MeCN.
Full article
(This article belongs to the Special Issue Metal Clusters – Past, Current and Future Aspects)
Open AccessArticle
Hydrogen Absorption Reactions of Hydrogen Storage Alloy LaNi5 under High Pressure
by
, , , , , , and
Molecules 2023, 28(3), 1256; https://doi.org/10.3390/molecules28031256 (registering DOI) - 27 Jan 2023
Abstract
Hydrogen can be stored in the interstitial sites of the lattices of intermetallic compounds. To date, intermetallic compound LaNi5 or related LaNi5-based alloys are known to be practical hydrogen storage materials owing to their higher volumetric hydrogen densities, making them
[...] Read more.
Hydrogen can be stored in the interstitial sites of the lattices of intermetallic compounds. To date, intermetallic compound LaNi5 or related LaNi5-based alloys are known to be practical hydrogen storage materials owing to their higher volumetric hydrogen densities, making them a compact hydrogen storage method and allowing stable reversible hydrogen absorption and desorption reactions to take place at room temperature below 1.0 MPa. By contrast, gravimetric hydrogen density is required for key improvements (e.g., gravimetric hydrogen density of LaNi5: 1.38 mass%). Although hydrogen storage materials have typically been evaluated for their hydrogen storage properties below 10 MPa, reactions between hydrogen and materials can be facilitated above 1 GPa because the chemical potential of hydrogen dramatically increases at a higher pressure. This indicates that high-pressure experiments above 1 GPa could clarify the latent hydrogen absorption reactions below 10 MPa and potentially explore new hydride phases. In this study, we investigated the hydrogen absorption reaction of LaNi5 above 1 GPa at room temperature to understand their potential hydrogen storage capacities. The high-pressure experiments on LaNi5 with and without an internal hydrogen source (BH3NH3) were performed using a multi-anvil-type high-pressure apparatus, and the reactions were observed using in situ synchrotron radiation X-ray diffraction with an energy dispersive method. The results showed that 2.07 mass% hydrogen was absorbed by LaNi5 at 6 GPa. Considering the unit cell volume expansion, the estimated hydrogen storage capacity could be 1.5 times higher than that obtained from hydrogen absorption reaction below 1.0 MPa at 303 K. Thus, 33% of the available interstitial sites in LaNi5 remained unoccupied by hydrogen atoms under conventional conditions. Although the hydrogen-absorbed LaNi5Hx (x < 9) was maintained below 573 K at 10 GPa, LaNi5Hx began decomposing into NiH, and the formation of a new phase was observed at 873 K and 10 GPa. The new phase was indexed to a hexagonal or trigonal unit cell with a ≈ 4.44 Å and c ≈ 8.44 Å. Further, the newly-formed phase was speculated to be a new hydride phase because the Bragg peak positions and unit cell parameters were inconsistent with those reported for the La-Ni intermetallic compounds and La-Ni hydride phases.
Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials for Energy Utilization 2.0)
Open AccessArticle
Scattering of e± by C2H6 Molecule over a Wide Range of Energy: A Theoretical Investigation
by
, , , , , , , and
Molecules 2023, 28(3), 1255; https://doi.org/10.3390/molecules28031255 (registering DOI) - 27 Jan 2023
Abstract
The present work reports the theoretical investigation of the scattering of electrons and positrons by the ethane (C H ) molecule over the energy range 1 eV–1 MeV. The investigation was carried out by taking into account the screening correction arising
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The present work reports the theoretical investigation of the scattering of electrons and positrons by the ethane (C H ) molecule over the energy range 1 eV–1 MeV. The investigation was carried out by taking into account the screening correction arising from a semiclassical analysis of the atomic geometrical overlapping of the scattering observables calculated in the independent atom approximation. The study is presented through the calculations of a broad spectrum of observable quantities, namely differential, integrated elastic, momentum transfer, viscosity, inelastic, grand total, and total ionization cross-sections and the Sherman functions. A comparative study was carried out between scattering observables for electron impact with those for positron impact to exhibit the similarity and dissimilarity arising out of the difference of the collisions of impinging projectiles with the target. Partial-wave decomposition of the scattering states within the Dirac relativistic framework employing a free-atom complex optical model potential was used to calculate the corresponding observable quantities of the constituent atoms. The results, calculated using our recipe, were compared with the experimental and theoretical works available in the literature. The Sherman function for a scattering system is presented for the first time in the literature. The addition of the screening correction to the independent atom approximation method was found to substantially reduce the scattering cross-sections, particularly at forward angles for lower incident energies.
Full article
(This article belongs to the Special Issue Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results)
Open AccessArticle
Chemical, Antioxidant and Biological Studies of Brassica incana subsp. raimondoi (Brassicaceae) Leaf Extract
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, , , , , , , , and
Molecules 2023, 28(3), 1254; https://doi.org/10.3390/molecules28031254 (registering DOI) - 27 Jan 2023
Abstract
Brassica incana subsp. raimondoi is an endemic taxon present in a restricted area located on steep limestone cliffs at an altitude of about 500 m a.s.l. in eastern Sicily. In this research, for the first time, studies on the phytochemical profile, the antioxidant
[...] Read more.
Brassica incana subsp. raimondoi is an endemic taxon present in a restricted area located on steep limestone cliffs at an altitude of about 500 m a.s.l. in eastern Sicily. In this research, for the first time, studies on the phytochemical profile, the antioxidant properties in cell-free and cell-based systems, the cytotoxicity on normal and cancer cells by 3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide (MTT) assay, and on Artemia salina Leach, were performed. The total phenolic, flavonoid, and condensed tannin contents of the leaf hydroalcoholic extract were spectrophotometrically determined. Ultra-performance liquid chromatography - tandem mass spectrometer (UPLC-MS/MS) analysis highlighted the presence of several phenolic acids, flavonoids, and carotenoids, while High-Performance Liquid Chromatography with Diode-Array Detection (HPLC-DAD) identified various kaempferol and isorhamnetin derivatives. The extract exhibited different antioxidant properties according to the five in vitro methods used. Cytotoxicity by MTT assay evidenced no impact on normal human fibroblasts (HFF-1) and prostate cancer cells (DU145), and cytotoxicity accompanied by necrotic cell death for colon cancer cells (CaCo-2) and hepatoma cells (HepG2), starting from 100 μg/mL and 500 μg/mL, respectively. No cytotoxic effects were detected by the A. salina lethality bioassay. In the H2O2-induced oxidative stress cell model, the extract counteracted cellular reactive oxygen species (ROS) production and preserved non-protein thiol groups (RSH) affected by H2O2 exposure in HepG2 cells. Results suggest the potential of B. incana subsp. raimondoi as a source of bioactive molecules.
Full article
(This article belongs to the Special Issue Phenolic/Polyphenolic Profile and Biological Activities of Natural Products)
Open AccessFeature PaperArticle
In Vitro and In Silico Studies of Neolignans from Magnolia grandiflora L. Seeds against Human Cannabinoids and Opioid Receptors
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, , , , , , and
Molecules 2023, 28(3), 1253; https://doi.org/10.3390/molecules28031253 (registering DOI) - 27 Jan 2023
Abstract
Magnolia grandiflora L. (Magnoliaceae) is a plant of considerable medicinal significance; its flowers and seeds have been used in various traditional remedies. Radioligand binding assays of n-hexane seeds extract showed displacement of radioligand for cannabinoid (CB1 and CB2) and opioid δ (delta),
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Magnolia grandiflora L. (Magnoliaceae) is a plant of considerable medicinal significance; its flowers and seeds have been used in various traditional remedies. Radioligand binding assays of n-hexane seeds extract showed displacement of radioligand for cannabinoid (CB1 and CB2) and opioid δ (delta), κ (kappa), and µ (mu) receptors. Bioactivity-guided fractionation afforded 4-O-methylhonokiol (1), magnolol (2), and honokiol (3), which showed higher binding to cannabinoid rather than opioid receptors in radioligand binding assays. Compounds 1–3, together with the dihydro analog of 2 (4), displayed selective affinity towards CB2R (Ki values of 0.29, 1.4, 1.94, and 0.99 μM, respectively), compared to CB1R (Ki 3.85, 17.82, 14.55, and 19.08 μM, respectively). An equal mixture of 2 and 3 (1:1 ratio) showed additive displacement activity towards the tested receptors compared to either 2 or 3 alone, which in turn provides an explanation for the strong displacement activity of the n-hexane extract. Due to the unavailability of an NMR or X-ray crystal structure of bound neolignans with the CB1 and CB2 receptors, a docking study was performed to predict ligand–protein interactions at a molecular level and to delineate structure-activity relationships (SAR) of the neolignan analogs with the CB1 and CB2 receptors. The putative binding modes of neolignans 1–3 and previously reported related analogs (4, 4a, 5, 5a, 6, 6a, and 6b) into the active site of the CB1 and CB2 receptors were assessed for the first time via molecular docking and binding free-energy (∆G) calculations. The docking and ∆G results revealed the importance of a hydroxyl moiety in the molecules that forms strong H-bonding with Ser383 and Ser285 within CB1R and CB2R, respectively. The impact of a shift from a hydroxyl to the methoxy group on experimental binding affinity to CB1R versus CB2R was explained through ∆G data and the orientation of the alkyl chain within the CB1R. This comprehensive SAR, influenced by the computational study and the observed in vitro displacement binding affinities, has indicated the potential of magnolia neolignans for developing new CB agonists for potential use as analgesics, anti-inflammatory agents, or anxiolytics.
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(This article belongs to the Special Issue New Insights into Biomolecular Structures and Interactions)
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Antimicrobial Activity of Quercetin, Naringenin and Catechin: Flavonoids Inhibit Staphylococcus aureus-Induced Hemolysis and Modify Membranes of Bacteria and Erythrocytes
by
, , , , , , and
Molecules 2023, 28(3), 1252; https://doi.org/10.3390/molecules28031252 (registering DOI) - 27 Jan 2023
Abstract
Search for novel antimicrobial agents, including plant-derived flavonoids, and evaluation of the mechanisms of their antibacterial activities are pivotal objectives. The goal of this study was to compare the antihemolytic activity of flavonoids, quercetin, naringenin and catechin against sheep erythrocyte lysis induced by
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Search for novel antimicrobial agents, including plant-derived flavonoids, and evaluation of the mechanisms of their antibacterial activities are pivotal objectives. The goal of this study was to compare the antihemolytic activity of flavonoids, quercetin, naringenin and catechin against sheep erythrocyte lysis induced by α-hemolysin (αHL) produced by the Staphylococcus aureus strain NCTC 5655. We also sought to investigate the membrane-modifying action of the flavonoids. Lipophilic quercetin, but not naringenin or catechin, effectively inhibited the hemolytic activity of αHL at concentrations (IC50 = 65 ± 5 µM) below minimal inhibitory concentration values for S. aureus growth. Quercetin increased the registered bacterial cell diameter, enhanced the fluidity of the inner and surface regions of bacterial cell membranes and raised the rigidity of the hydrophobic region and the fluidity of the surface region of erythrocyte membranes. Our findings provide evidence that the antibacterial activities of the flavonoids resulted from a disorder in the structural organization of bacterial cell membranes, and the antihemolytic effect of quercetin was related to the effect of the flavonoid on the organization of the erythrocyte membrane, which, in turn, increases the resistance of the target cells (erythrocytes) to αHL and inhibits αHL-induced osmotic hemolysis due to prevention of toxin incorporation into the target membrane. We confirmed that cell membrane disorder could be one of the direct modes of antibacterial action of the flavonoids.
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(This article belongs to the Special Issue Food Bioactive Compounds: Chemical Challenges and Opportunities)
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IR Studies of Ethoxy Groups on CeO2
Molecules 2023, 28(3), 1251; https://doi.org/10.3390/molecules28031251 (registering DOI) - 27 Jan 2023
Abstract
The reaction of ethanol with a surface of CeO2 was studied using IR spectroscopy. In some experiments, CeO2 was pretreated in a vacuum at 820 K which caused a partial reduction. In other experiments, CeO2 was reduced with hydrogen at
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The reaction of ethanol with a surface of CeO2 was studied using IR spectroscopy. In some experiments, CeO2 was pretreated in a vacuum at 820 K which caused a partial reduction. In other experiments, CeO2 was reduced with hydrogen at 770 K. We also used CeO2 oxidized by oxygen treatment at 670 K. At low coverages, ethoxy groups and new surface OH groups were formed and water was not produced. On the other hand, at higher loading surfaces, Ce-OH was consumed and ethoxy groups and water were formed. Three kinds of ethoxyls were found on CeO2: monodentate, bidentate, and tridentate ones. They were characterized by various frequencies of symmetrical, asymmetrical, and combinational bands of C-C-O units. The reduction of CeO2 increased the contribution of tridentate ethoxyls and the oxidation increased the contribution of monodentate ones. At higher temperatures, ethoxy groups were oxidized to acetate ions with the formation of new surface OH groups. Monodentate ethoxyls were the most reactive and tridentate ones were the least reactive during oxidation. The amounts of acetate species were the highest for the oxidized CeO2.
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(This article belongs to the Section Inorganic Chemistry)
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Effect of Winemaking on Phenolic Compounds and Antioxidant Activities of Msalais Wine
Molecules 2023, 28(3), 1250; https://doi.org/10.3390/molecules28031250 (registering DOI) - 27 Jan 2023
Abstract
Msalais wine (MW) is a popular traditional wine with the cultural characteristics of a specific Chinese ethnic group. In this study, phenolic profiles and antioxidant characteristics were identified using chromatographic analysis. A total of thirty-eight compounds, including eight furans, eleven phenolic acids, fourteen
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Msalais wine (MW) is a popular traditional wine with the cultural characteristics of a specific Chinese ethnic group. In this study, phenolic profiles and antioxidant characteristics were identified using chromatographic analysis. A total of thirty-eight compounds, including eight furans, eleven phenolic acids, fourteen flavonoids, and five others, were identified via LC-MS/QTOF. It was found that catechin is the most abundant phenolic compound in MW, followed by epicatechin, gallic acid, caffeic acid, rutin, and p-coumaric acid. Winemaking had a significant influence on the levels of phenols and antioxidant activity. Condensed juice (CJ) displayed the highest phenol and antioxidant activity levels, while the levels were significantly decreased during the fermentation process and gradually stabilized thereafter during the aging process. A correlation analysis between the polyphenols in Msalais and their antioxidant capacity was performed to determine which molecules contributed more to the antioxidant capacity in a complex mixture of polyphenols. All of the phenolic compounds, except ferulic acid, showed good correlation with DPPH, ABTS, and CUPRAC. Among them, resveratrol had the strongest antioxidant capacity, although its concentration was very low. Catechin also had a strong antioxidant capacity, which was positively correlated with its concentration. This indicates that the antioxidant activity of Msalais is related to the number, type, and structure of polyphenols.
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Open AccessArticle
Comparison of Oleocanthal-Low EVOO and Oleocanthal against Amyloid-β and Related Pathology in a Mouse Model of Alzheimer’s Disease
by
, , , , and
Molecules 2023, 28(3), 1249; https://doi.org/10.3390/molecules28031249 (registering DOI) - 27 Jan 2023
Abstract
Alzheimer’s disease (AD) is characterized by several pathological hallmarks, including the deposition of amyloid-β (Aβ) plaques, neurofibrillary tangles, blood–brain barrier (BBB) dysfunction, and neuroinflammation. Growing evidence support the neuroprotective effects of extra-virgin olive oil (EVOO) and oleocanthal (OC). In this work, we aimed
[...] Read more.
Alzheimer’s disease (AD) is characterized by several pathological hallmarks, including the deposition of amyloid-β (Aβ) plaques, neurofibrillary tangles, blood–brain barrier (BBB) dysfunction, and neuroinflammation. Growing evidence support the neuroprotective effects of extra-virgin olive oil (EVOO) and oleocanthal (OC). In this work, we aimed to evaluate and compare the beneficial effects of equivalent doses of OC-low EVOO (0.5 mg total phenolic content/kg) and OC (0.5 mg OC/kg) on Aβ and related pathology and to assess their effect on neuroinflammation in a 5xFAD mouse model with advanced pathology. Homozygous 5xFAD mice were fed with refined olive oil (ROO), OC-low EVOO, or OC for 3 months starting at the age of 3 months. Our findings demonstrated that a low dose of 0.5 mg/kg EVOO-phenols and OC reduced brain Aβ levels and neuroinflammation by suppressing the nuclear factor-κB (NF-κB) pathway and reducing the activation of NOD-, LRR- and pyrin domain-containing protein 3 (NLRP3) inflammasomes. On the other hand, only OC suppressed the receptor for advanced glycation endproducts/high-mobility group box 1 (RAGE/HMGB1) pathway. In conclusion, our results indicated that while OC-low EVOO demonstrated a beneficial effect against Aβ-related pathology in 5xFAD mice, EVOO rich with OC could provide a higher anti-inflammatory effect by targeting multiple mechanisms. Collectively, diet supplementation with EVOO or OC could prevent, halt progression, and treat AD.
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(This article belongs to the Special Issue Virgin Olive Oil: Processing, Byproducts, Quality Control, and Nutraceutical Profile)
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Structure and Conformational Mobility of OLED-Relevant 1,3,5-Triazine Derivatives
by
, , , , , and
Molecules 2023, 28(3), 1248; https://doi.org/10.3390/molecules28031248 (registering DOI) - 27 Jan 2023
Abstract
A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propeller and asymmetric conformer, in which one
[...] Read more.
A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propeller and asymmetric conformer, in which one of the aromatic arms is rotated around the C-N bond. At temperatures below −40 °C, the VT NMR spectra in DMF-d7 are in a slow exchange regime, and the signals of two conformers can be elucidated. At temperatures above 100 °C, the VT NMR spectra in DMSO-d6 are in a fast exchange regime, and the averaged spectra can be measured. The ratio of symmetric and asymmetric conformers in DMF-d7 varies from 14:86 to 50:50 depending on the substituents. The rotational barriers of symmetric and asymmetric conformers in DMF-d7 were measured for all compounds and are in the interval from 11.7 to 14.7 kcal/mol. The ground-state energy landscapes of the studied compounds, obtained by DFT calculations, show good agreement with the experimental rotational barriers. The DFT calculations reveal that the observed chemical exchange occurs by the rotation around the C(1,3,5-triazine)-N bond. Although some of the compounds are potentially tautomeric, the measured absorption and emission spectra do not indicate proton transfer neither in the ground nor in the excited state.
Full article
(This article belongs to the Special Issue Synthetic Studies Aimed at Heterocyclic Organic Compounds)

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