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, 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 14.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- 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:
4.6 (2022);
5-Year Impact Factor:
4.9 (2022)
Latest Articles
Synthesis, Structural Characterization, and Hirschfeld Surface Analysis of a New Cu(II) Complex and Its Role in Photocatalytic CO2 Reduction
Molecules 2024, 29(9), 1957; https://doi.org/10.3390/molecules29091957 (registering DOI) - 24 Apr 2024
Abstract
A new Cu(II) complex, [CuL1L2(CH3COO)2(H2O)]·H2O, was synthesized by the reaction of Cu(CH3COO)2·H2O, 6-phenylpyridine-2-carboxylic acid (HL1), and 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine (L2) in ethanol-water (
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A new Cu(II) complex, [CuL1L2(CH3COO)2(H2O)]·H2O, was synthesized by the reaction of Cu(CH3COO)2·H2O, 6-phenylpyridine-2-carboxylic acid (HL1), and 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine (L2) in ethanol-water (v:v = 1:1) solution. The Cu(II) complex was characterized using elemental analysis, IR, UV-vis, TG–DTA, and single-crystal X-ray analysis. The fluorescence properties of the copper complex were also evaluated. The structural analysis results show that the Cu(II) complex crystallizes in the triclinic system with space group P-1. The Cu(II) ion in the complex is five-coordinated with one O atom (O2) and one N atom (N1) from one 6-phenylpyridine-2-carboxylate ligand (L1), one N atom (N2) from 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine ligand (L2), one O atom (O4) from acetate, and one O atom (O5) from a coordinated water molecule, and it adopts a distorted trigonal bipyramidal geometry. Cu(II) complex molecules form a two-dimensional layer structure through intramolecular and intermolecular O-H…O hydrogen bonding. The two-dimensional layer structures further form a three-dimensional network structure by π-π stacking interactions of aromatic rings. The analysis of the Hirschfeld surface of the Cu(II) complex shows that the H…H contacts made the most significant contribution (46.6%) to the Hirschfeld surface, followed by O…H/H…O, N…H/H…N and C…H/H…C contacts with contributions of 14.2%, 13.8%, and 10.2%, respectively. In addition, the photocatalytic CO2 reduction using Cu(II) complex as a catalyst is investigated under UV-vis light irradiation. The findings reveal that the main product is CO, with a yield of 10.34 μmol/g and a selectivity of 89.4% after three hours.
Full article
(This article belongs to the Special Issue Structure, Spectroscopic Characterization and Application of Crystals)
Open AccessArticle
In Vivo, In Vitro and In Silico Anticancer Activity of Ilama Leaves: An Edible and Medicinal Plant in Mexico
by
Jesica Ramírez-Santos, Fernando Calzada, Rosa María Ordoñez-Razo, Jessica Elena Mendieta-Wejebe, José Antonio Velázquez-Domínguez, Raúl Argüello-García, Claudia Velázquez and Elizabeth Barbosa
Molecules 2024, 29(9), 1956; https://doi.org/10.3390/molecules29091956 (registering DOI) - 24 Apr 2024
Abstract
Ilama leaves are an important source of secondary metabolites with promising anticancer properties. Cancer is a disease that affects a great number of people worldwide. This work aimed to investigate the in vivo, in vitro and in silico anticancer properties of three acyclic
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Ilama leaves are an important source of secondary metabolites with promising anticancer properties. Cancer is a disease that affects a great number of people worldwide. This work aimed to investigate the in vivo, in vitro and in silico anticancer properties of three acyclic terpenoids (geranylgeraniol, phytol and farnesyl acetate) isolated from petroleum ether extract of ilama leaves. Their cytotoxic activity against U-937 cells was assessed using flow cytometry to determine the type of cell death and production of reactive oxygen species (ROS). Also, a morphological analysis of the lymph nodes and a molecular docking study using three proteins related with cancer as targets, namely, Bcl-2, Mcl-1 and VEGFR-2, were performed. The flow cytometry and histomorphological analysis revealed that geranylgeraniol, phytol and farnesyl acetate induced the death of U-937 cells by late apoptosis and necrosis. Geranylgeraniol and phytol induced a significant increase in ROS production. The molecular docking studies showed that geranylgeraniol had more affinity for Bcl-2 and VEGFR-2. In the case of farnesyl acetate, it showed the best affinity for Mcl-1. This study provides information that supports the anticancer potential of geranylgeraniol, phytol and farnesyl acetate as compounds for the treatment of cancer, particularly with the potential to treat non-Hodgkin’s lymphoma.
Full article
(This article belongs to the Special Issue Sustainable Bioactive and Functional Molecules from Agri-Food Waste: A Tour to Applications—2nd Edition)
Open AccessArticle
Ensemble-Based Virtual Screening Led to the Discovery of Novel Lead Molecules as Potential NMBAs
by
Yi Zhang, Gonghui Ge, Xiangyang Xu and Jinhui Wu
Molecules 2024, 29(9), 1955; https://doi.org/10.3390/molecules29091955 (registering DOI) - 24 Apr 2024
Abstract
Neuromuscular blocking agents (NMBAs) are routinely used during anesthesia to relax skeletal muscle. Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels; NMBAs can induce muscle paralysis by preventing the neurotransmitter acetylcholine (ACh) from binding to nAChRs situated on the postsynaptic membranes. Despite widespread
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Neuromuscular blocking agents (NMBAs) are routinely used during anesthesia to relax skeletal muscle. Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels; NMBAs can induce muscle paralysis by preventing the neurotransmitter acetylcholine (ACh) from binding to nAChRs situated on the postsynaptic membranes. Despite widespread efforts, it is still a great challenge to find new NMBAs since the introduction of cisatracurium in 1995. In this work, an effective ensemble-based virtual screening method, including molecular property filters, 3D pharmacophore model, and molecular docking, was applied to discover potential NMBAs from the ZINC15 database. The results showed that screened hit compounds had better docking scores than the reference compound d-tubocurarine. In order to further investigate the binding modes between the hit compounds and nAChRs at simulated physiological conditions, the molecular dynamics simulation was performed. Deep analysis of the simulation results revealed that ZINC257459695 can stably bind to nAChRs’ active sites and interact with the key residue Asp165. The binding free energies were also calculated for the obtained hits using the MM/GBSA method. In silico ADMET calculations were performed to assess the pharmacokinetic properties of hit compounds in the human body. Overall, the identified ZINC257459695 may be a promising lead compound for developing new NMBAs as an adjunct to general anesthesia, necessitating further investigations.
Full article
(This article belongs to the Special Issue Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics, 3rd Edition)
Open AccessArticle
Removal of Azo Dyes from Water Using Natural Luffa cylindrica as a Non-Conventional Adsorbent
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Ma. Guadalupe Aranda-Figueroa, Adriana Rodríguez-Torres, Alexis Rodríguez, Gloria Ivette Bolio-López, David Osvaldo Salinas-Sánchez, Dulce Ma. Arias-Atayde, Rosenberg J. Romero and Maria Guadalupe Valladares-Cisneros
Molecules 2024, 29(9), 1954; https://doi.org/10.3390/molecules29091954 (registering DOI) - 24 Apr 2024
Abstract
Reducing high concentrations of pollutants such as heavy metals, pesticides, drugs, and dyes from water is an emerging necessity. We evaluated the use of Luffa cylindrica (Lc) as a natural non-conventional adsorbent to remove azo dye mixture (ADM) from water. The
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Reducing high concentrations of pollutants such as heavy metals, pesticides, drugs, and dyes from water is an emerging necessity. We evaluated the use of Luffa cylindrica (Lc) as a natural non-conventional adsorbent to remove azo dye mixture (ADM) from water. The capacity of Lc at three different doses (2.5, 5.0, and 10.0 g/L) was evaluated using three concentrations of azo dyes (0.125, 0.250, and 0.500 g/L). The removal percent (R%), maximum adsorption capacity (Qm), isotherm and kinetics adsorption models, and pH influence were evaluated, and Fourier-transform infrared spectroscopy and scanning electron microscopy were performed. The maximum R% was 70.8% for 10.0 g L−1 Lc and 0.125 g L−1 ADM. The Qm of Lc was 161.29 mg g−1. Adsorption by Lc obeys a Langmuir isotherm and occurs through the pseudo-second-order kinetic model. Statistical analysis showed that the adsorbent dose, the azo dye concentration, and contact time significantly influenced R% and the adsorption capacity. These findings indicate that Lc could be used as a natural non-conventional adsorbent to reduce ADM in water, and it has a potential application in the pretreatment of wastewaters.
Full article
(This article belongs to the Special Issue Wastewater Treatments Based on Adsorption, Catalysis, Biodegradation, and Beyond II)
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Open AccessArticle
Synthesis of Polyethylene Terephthalate (PET) with High Crystallization and Mechanical Properties via Functionalized Graphene Oxide as Nucleation Agent
by
Yingdi Dan, Yao Wang, Miaorong Zhang, Linjun Huang, Quankai Sun, Pengwei Zhang, Zengkun Li, Wei Wang and Jiangguo Tang
Molecules 2024, 29(9), 1953; https://doi.org/10.3390/molecules29091953 (registering DOI) - 24 Apr 2024
Abstract
In this work, a novel functionalized graphene oxide nucleating agent (GITP) was successfully synthesized using a silane coupling agent (IPTES), and polymer block (ITP) to efficiently improve the crystallization and mechanical performance of PET. To comprehensively investigate the effect of functionalized GO on
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In this work, a novel functionalized graphene oxide nucleating agent (GITP) was successfully synthesized using a silane coupling agent (IPTES), and polymer block (ITP) to efficiently improve the crystallization and mechanical performance of PET. To comprehensively investigate the effect of functionalized GO on PET properties, PET/GITP nanocomposites were prepared by introducing GITP into the PET matrix using the melt blending method. The results indicate that PET/GITP exhibits better thermal stability and crystallization properties compared with pure PET, increasing the melting temperature from 244.1 °C to 257.1 °C as well as reducing its crystallization half-time from 595 s to 201 s. Moreover, the crystallization temperature of PET/GITP nanocomposites was increased from 185.1 °C to 207.5 °C and the tensile strength was increased from 50.69 MPa to 66.8 MPa. This study provides an effective strategy for functionalized GO as a nucleating agent with which to improve the crystalline and mechanical properties of PET polyester.
Full article
(This article belongs to the Special Issue Carbon Nanomaterials: Synthesis and Application, 2nd Edition)
Open AccessArticle
Magnetic Ion-Imprinted Materials for Selective Adsorption of Cr(VI): Adsorption Behavior and Mechanism Study
by
Shunfei Li, Siqing Ye, Weiye Zhang, Hongxing He, Yi Zhang, Mingyang Xiong, Yuhan Chen, Mingqiu Wang and Zhifeng Nie
Molecules 2024, 29(9), 1952; https://doi.org/10.3390/molecules29091952 (registering DOI) - 24 Apr 2024
Abstract
With the increase of hexavalent Cr(VI) wastewater discharged from industrial production, it seriously pollutes water bodies and poses a risk to human health. Adsorption is used as an effective means to treat Cr(VI), but its effectiveness is affected by pH, and the adsorption
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With the increase of hexavalent Cr(VI) wastewater discharged from industrial production, it seriously pollutes water bodies and poses a risk to human health. Adsorption is used as an effective means to treat Cr(VI), but its effectiveness is affected by pH, and the adsorption performance decreases when acidity is strong. Furthermore, research on the mechanism of Cr(VI) adsorption using DFT calculations needs to be developed. This study focuses on the development of magnetically responsive core–shell nano-ion imprinted materials (Fe3O4@GO@IIP) through magnetic separation and surface imprinting techniques. Characterization techniques including FT-IR, XRD, and EDS confirmed the core–shell nanostructure of Fe3O4@GO@IIP. Batch adsorption experiments and model simulations demonstrated the exceptional adsorption capacity of Fe3O4@GO@IIP for Cr(VI) in strongly acidic solutions (pH = 1), reaching a maximum of 89.18 mg/g. The adsorption mechanism was elucidated through XPS and DFT calculations, revealing that Fe3O4@GO@IIP operates through electrostatic interactions and chemical adsorption, with charge transfer dynamics quantified during the process. This research provides new insights for addressing Cr(VI) treatment in highly acidic environments.
Full article
(This article belongs to the Special Issue Recent Advances in Coordination Chemistry of Metal Complexes)
Open AccessArticle
Synthesis, In Vivo Anticonvulsant Activity Evaluation and In Silico Studies of Some Quinazolin-4(3H)-one Derivatives
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Raluca Pele, Gabriel Marc, Cristina Mogoșan, Anamaria Apan, Ioana Ionuț, Brîndușa Tiperciuc, Cristina Moldovan, Cătălin Araniciu, Ilioara Oniga, Adrian Pîrnău, Laurian Vlase and Ovidiu Oniga
Molecules 2024, 29(9), 1951; https://doi.org/10.3390/molecules29091951 - 24 Apr 2024
Abstract
Two series, “a” and “b”, each consisting of nine chemical compounds, with 2,3-disubstituted quinazolin-4(3H)-one scaffold, were synthesized and evaluated for their anticonvulsant activity. They were investigated as dual potential positive allosteric modulators of the GABAA receptor at the
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Two series, “a” and “b”, each consisting of nine chemical compounds, with 2,3-disubstituted quinazolin-4(3H)-one scaffold, were synthesized and evaluated for their anticonvulsant activity. They were investigated as dual potential positive allosteric modulators of the GABAA receptor at the benzodiazepine binding site and inhibitors of carbonic anhydrase II. Quinazolin-4(3H)-one derivatives were evaluated in vivo (D1–3 = 50, 100, 150 mg/kg, administered intraperitoneally) using the pentylenetetrazole (PTZ)-induced seizure model in mice, with phenobarbital and diazepam, as reference anticonvulsant agents. The in silico studies suggested the compounds act as anticonvulsants by binding on the allosteric site of GABAA receptor and not by inhibiting the carbonic anhydrase II, because the ligands-carbonic anhydrase II predicted complexes were unstable in the molecular dynamics simulations. The mechanism targeting GABAA receptor was confirmed through the in vivo flumazenil antagonism assay. The pentylenetetrazole experimental anticonvulsant model indicated that the tested compounds, 1a–9a and 1b–9b, present a potential anticonvulsant activity. The evaluation, considering the percentage of protection against PTZ, latency until the onset of the first seizure, and reduction in the number of seizures, revealed more favorable results for the “b” series, particularly for compound 8b.
Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds: Volume II)
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Open AccessArticle
Nanoporous Au Behavior in Methyl Orange Solutions
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Andrea Pinna, Giorgio Pia, Nicola Melis, Mirko Prato, Maria Giorgia Cutrufello, Elisa Sogne, Andrea Falqui and Luca Pilia
Molecules 2024, 29(9), 1950; https://doi.org/10.3390/molecules29091950 - 24 Apr 2024
Abstract
Nanoporous (NP) gold, the most extensively studied and efficient NP metal, possesses exceptional properties that make it highly attractive for advanced technological applications. Notably, its remarkable catalytic properties in various significant reactions hold enormous potential. However, the exploration of its catalytic activity in
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Nanoporous (NP) gold, the most extensively studied and efficient NP metal, possesses exceptional properties that make it highly attractive for advanced technological applications. Notably, its remarkable catalytic properties in various significant reactions hold enormous potential. However, the exploration of its catalytic activity in the degradation of water pollutants remains limited. Nevertheless, previous research has reported the catalytic activity of NP Au in the degradation of methyl orange (MO), a toxic azo dye commonly found in water. This study aims to investigate the behavior of nanoporous gold in MO solutions using UV-Vis absorption spectroscopy and high-performance liquid chromatography. The NP Au was prepared by chemical removal of silver atoms of an AuAg precursor alloy prepared by ball milling. Immersion tests were conducted on both pellets and powders of NP Au, followed by examination of the residual solutions. Additionally, X-ray photoelectron spectroscopy and electrochemical impedance measurements were employed to analyze NP Au after the tests. The findings reveal that the predominant and faster process involves the partially reversible adsorption of MO onto NP Au, while the catalytic degradation of the dye plays a secondary and slower role in this system.
Full article
(This article belongs to the Special Issue New Materials and Catalysis in Environmental Protection)
Open AccessCommunication
Efficient Separation of Methanol Single-Micron Droplets by Tailing Phenomenon Using a PDMS Microfluidic Device
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Daiki Tanaka, Shengqi Zheng, Masahiro Furuya, Masashi Kobayashi, Hiroyuki Fujita, Takashiro Akitsu, Tetsushi Sekiguchi and Shuichi Shoji
Molecules 2024, 29(9), 1949; https://doi.org/10.3390/molecules29091949 - 24 Apr 2024
Abstract
Microdroplet-based fluidic systems have the advantages of small size, short diffusion time, and no cross-contamination; consequently, droplets often provide a fast and precise reaction environment as well as an analytical environment for individual molecules. In order to handle diverse reactions, we developed a
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Microdroplet-based fluidic systems have the advantages of small size, short diffusion time, and no cross-contamination; consequently, droplets often provide a fast and precise reaction environment as well as an analytical environment for individual molecules. In order to handle diverse reactions, we developed a method to create organic single-micron droplets (S-MDs) smaller than 5 μm in diameter dispersed in silicone oil without surfactant. The S-MD generation microflow device consists of a mother droplet (MoD) generator and a tapered separation channel featuring multiple side channels. The tapered channel enhanced the shear forces to form tails from the MoDs, causing them to break up. Surface treatment with the fluoropolymer CYTOP protected PDMS fluid devices from organic fluids. The tailing separation of methanol droplets was accomplished without the use of surfactants. The generation of tiny organic droplets may offer new insights into chemical separation and help study the scaling effects of various chemical reactions.
Full article
(This article belongs to the Section Nanochemistry)
Open AccessArticle
Study on the Performance Test of Fe–Ce–Al/MMT Catalysts with Different Fe/Ce Molar Ratios for Coking Wastewater Treatment
by
Xiaoping Su, Xiangtong Wang, Ning Li, Longjian Li, Yilare Tuerhong, Yongchong Yu, Zhichao Wang, Tao Shen, Qiong Su and Ping Zhang
Molecules 2024, 29(9), 1948; https://doi.org/10.3390/molecules29091948 - 24 Apr 2024
Abstract
It is very important to choose a suitable method and catalyst to treat coking wastewater. In this study, Fe–Ce–Al/MMT catalysts with different Fe/Ce molar ratios were prepared, characterized by XRD, SEM, and N2 adsorption/desorption, and treated with coking wastewater. The results showed
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It is very important to choose a suitable method and catalyst to treat coking wastewater. In this study, Fe–Ce–Al/MMT catalysts with different Fe/Ce molar ratios were prepared, characterized by XRD, SEM, and N2 adsorption/desorption, and treated with coking wastewater. The results showed that the optimal Fe–Ce–Al/MMT catalyst with a molar ratio of Fe/Ce of 7/3 has larger interlayer spacing, specific surface area, and pore volume. Based on the composition analysis of real coking wastewater and the study of phenol simulated wastewater, the response surface test of the best catalyst for real coking wastewater was carried out, and the results are as follows: initial pH 3.46, H2O2 dosage 19.02 mL/L, Fe2+ dosage 5475.39 mL/L, reaction temperature 60 °C, and reaction time 248.14 min. Under these conditions, the COD removal rate was 86.23%.
Full article
(This article belongs to the Section Green Chemistry)
Open AccessArticle
Characterization of Key Aroma Compounds and Main Contributing Amino Acids in Hot-Pressed Oil Prepared from Various Peanut Varieties
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Jie Sun, Chunhua Zhang, Yu Song, Baijun Chu, Mingqing Wang, Zhiran Zhang and Xiangyu Wang
Molecules 2024, 29(9), 1947; https://doi.org/10.3390/molecules29091947 - 24 Apr 2024
Abstract
The production of peanut oil in the industrial sector necessitates the utilization of diverse raw materials to generate consistent batches with stable flavor profiles, thereby leading to an increased focus on understanding the correlation between raw materials and flavor characteristics. In this study,
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The production of peanut oil in the industrial sector necessitates the utilization of diverse raw materials to generate consistent batches with stable flavor profiles, thereby leading to an increased focus on understanding the correlation between raw materials and flavor characteristics. In this study, sensory evaluations, headspace solid-phase micro-extraction gas chromatography mass spectrometry (HS-SPME-GC-MS), odor activity value (OAV) calculations, and correlation analysis were employed to investigate the flavors and main contributing amino acids of hot-pressed oils derived from different peanut varieties. The results confirmed that the levels of alcohols, aldehydes, and heterocyclic compounds in peanut oil varied among nine different peanut varieties under identical processing conditions. The OAVs of 25 key aroma compounds, such as methylthiol, 3-ethyl-2,5-dimethylpyrazine, and 2,3-glutarone, exceeded a value of 1. The sensory evaluations and flavor content analysis demonstrated that pyrazines significantly influenced the flavor profile of the peanut oil. The concentrations of 11 amino acids showed a strong correlation with the levels of pyrazines. Notably, phenylalanine, lysine, glutamic acid, arginine, and isoleucine demonstrated significant associations with both pyrazine and nut flavors. These findings will provide valuable insights for enhancing the sensory attributes of peanut oil and selecting optimal raw peanuts for its production.
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(This article belongs to the Section Flavours and Fragrances)
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Open AccessArticle
Investigation on YSZ- and SiO2-Doped Mn-Fe Oxide Granules Based on Drop Technique for Thermochemical Energy Storage
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Yan Ma, Kai Wang, Sikai Liang, Zhongqing Li, Zhiyuan Wang and Jun Shen
Molecules 2024, 29(9), 1946; https://doi.org/10.3390/molecules29091946 - 24 Apr 2024
Abstract
The Mn-Fe oxide material possesses the advantages of abundant availability, low cost, and non-toxicity as an energy storage material, particularly addressing the limitation of sluggish reoxidation kinetics observed in pure manganese oxide. However, scaling up the thermal energy storage (TCES) system poses challenges
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The Mn-Fe oxide material possesses the advantages of abundant availability, low cost, and non-toxicity as an energy storage material, particularly addressing the limitation of sluggish reoxidation kinetics observed in pure manganese oxide. However, scaling up the thermal energy storage (TCES) system poses challenges to the stability of the reactivities and mechanical strength of materials over long-term cycles, necessitating their resolution. In this study, Mn-Fe granules were fabricated with a diameter of approximately 2 mm using the feasible and scalable drop technique, and the effects of Y2O3-stabilized ZrO2 (YSZ) and SiO2 doping, at various doping ratios ranging from 1–20 wt%, were investigated on both the anti-sintering behavior and mechanical strength. In a thermal gravimetric analyzer, the redox reaction tests showed that both the dopants led to an enhancement in the reoxidation rates when the doping ratios were in an appropriate range, while they also brought about a decrease in the reduction rate and energy storage density. In a packed-bed reactor, the results of five consecutive redox tests showed a similar pattern to that in a thermal gravimetric analyzer. Additionally, the doping led to the stable reduction/oxidation reaction rates during the cyclic tests. In the subsequent 120 cyclic tests, the Si-doped granules exhibited volume expansion with a decreased crushing strength, whereas the YSZ-doped granules experienced drastic shrinkage with an increase in the crushing strength. The 1 wt% Si and 2 wt% Si presented the best synthetic performance, which resulted from the milder sintering effects during the long-term cyclic tests.
Full article
(This article belongs to the Topic Carbon Capture Science & Technology (CCST))
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Open AccessArticle
Oxymatrine Modulation of TLR3 Signaling: A Dual-Action Mechanism for H9N2 Avian Influenza Virus Defense and Immune Regulation
by
Yan Zhi, Xinping Zhao, Zhenyi Liu, Guoyu Shen, Taiming Zhang, Tao Zhang and Ge Hu
Molecules 2024, 29(9), 1945; https://doi.org/10.3390/molecules29091945 - 24 Apr 2024
Abstract
In our research, we explored a natural substance called Oxymatrine, found in a traditional Chinese medicinal plant, to fight against a common bird flu virus known as H9N2. This virus not only affects birds but can also pose a threat to human health.
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In our research, we explored a natural substance called Oxymatrine, found in a traditional Chinese medicinal plant, to fight against a common bird flu virus known as H9N2. This virus not only affects birds but can also pose a threat to human health. We focused on how this natural compound can help in stopping the virus from spreading in cells that line the lungs of birds and potentially humans. Our findings show that Oxymatrine can both directly block the virus and boost the body’s immune response against it. This dual-action mechanism is particularly interesting because it indicates that Oxymatrine might be a useful tool in developing new ways to prevent and treat this type of bird flu. Understanding how Oxymatrine works against the H9N2 virus could lead to safer and more natural ways to combat viral infections in animals and humans, contributing to the health and well-being of society. The H9N2 Avian Influenza Virus (AIV) is a persistent health threat because of its rapid mutation rate and the limited efficacy of vaccines, underscoring the urgent need for innovative therapies. This study investigated the H9N2 AIV antiviral properties of Oxymatrine (OMT), a compound derived from traditional Chinese medicine, particularly focusing on its interaction with pulmonary microvascular endothelial cells (PMVECs). Employing an array of in vitro assays, including 50% tissue culture infectious dose, Cell Counting Kit-8, reverse transcription-quantitative polymerase chain reaction, enzyme-linked immunosorbent assay, and Western blot, we systematically elucidated the multifaceted effects of OMT. OMT dose-dependently inhibited critical antiviral proteins (PKR and Mx1) and modulated the expression of type I interferons and key cytokines (IFN-α, IFN-β, IL-6, and TNF-α), thereby affecting TLR3 signaling and its downstream elements (NF-κB and IRF-3). OMT’s antiviral efficacy extended beyond TLR3-mediated responses, suggesting its potential as a versatile antiviral agent. This study not only contributes to the growing body of research on the use of natural compounds as antiviral agents but also underscores the importance of further investigating the broader application of OMT for combating viral infections.
Full article
(This article belongs to the Special Issue Strategies in the Design and Development of Antiviral Drugs)
Open AccessArticle
A Rapid Self-Assembling Peptide Hydrogel for Delivery of TFF3 to Promote Gastric Mucosal Injury Repair
by
Jialei Chen, Jing Luo, Di Su, Na Lu, Jiawei Zhao and Zhongli Luo
Molecules 2024, 29(9), 1944; https://doi.org/10.3390/molecules29091944 - 24 Apr 2024
Abstract
Self-assembled peptide-based nanobiomaterials exhibit promising prospects for drug delivery applications owing to their commendable biocompatibility and biodegradability, facile tissue uptake and utilization, and minimal or negligible unexpected toxicity. TFF3 is an active peptide autonomously secreted by gastric mucosal cells, possessing multiple biological functions.
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Self-assembled peptide-based nanobiomaterials exhibit promising prospects for drug delivery applications owing to their commendable biocompatibility and biodegradability, facile tissue uptake and utilization, and minimal or negligible unexpected toxicity. TFF3 is an active peptide autonomously secreted by gastric mucosal cells, possessing multiple biological functions. It acts on the surface of the gastric mucosa, facilitating the repair process of gastric mucosal damage. However, when used as a drug, TFF3 faces significant challenges, including short retention time in the gastric mucosal cavity and deactivation due to degradation by stomach acid. In response to this challenge, we developed a self-assembled short peptide hydrogel, Rqdl10, designed as a delivery vehicle for TFF3. Our investigation encompasses an assessment of its properties, biocompatibility, controlled release of TFF3, and the mechanism underlying the promotion of gastric mucosal injury repair. Congo red/aniline blue staining revealed that Rqdl10 promptly self-assembled in PBS, forming hydrogels. Circular dichroism spectra indicated the presence of a stable β-sheet secondary structure in the Rqdl10 hydrogel. Cryo-scanning electron microscopy and atomic force microscopy observations demonstrated that the Rqdl10 formed vesicle-like structures in the PBS, which were interconnected to construct a three-dimensional nanostructure. Moreover, the Rqdl10 hydrogel exhibited outstanding biocompatibility and could sustainably and slowly release TFF3. The utilization of the Rqdl10 hydrogel as a carrier for TFF3 substantially augmented its proliferative and migratory capabilities, while concurrently bolstering its anti-inflammatory and anti-apoptotic attributes following gastric mucosal injury. Our findings underscore the immense potential of the self-assembled peptide hydrogel Rqdl10 for biomedical applications, promising significant contributions to healthcare science.
Full article
(This article belongs to the Special Issue Nanostructured Materials: Synthesis, Functionalization and Applications in Biomedicine)
Open AccessReview
Research Progress on the Mechanism of the Antitumor Effects of Cannabidiol
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Li Ma, Mengke Liu, Chuntong Liu, Huachang Zhang, Shude Yang, Jing An, Guiwu Qu, Shuling Song and Qizhi Cao
Molecules 2024, 29(9), 1943; https://doi.org/10.3390/molecules29091943 - 24 Apr 2024
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Cannabidiol (CBD), a non-psychoactive ingredient extracted from the hemp plant, has shown therapeutic effects in a variety of diseases, including anxiety, nervous system disorders, inflammation, and tumors. CBD can exert its antitumor effect by regulating the cell cycle, inducing tumor cell apoptosis and
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Cannabidiol (CBD), a non-psychoactive ingredient extracted from the hemp plant, has shown therapeutic effects in a variety of diseases, including anxiety, nervous system disorders, inflammation, and tumors. CBD can exert its antitumor effect by regulating the cell cycle, inducing tumor cell apoptosis and autophagy, and inhibiting tumor cell invasion, migration, and angiogenesis. This article reviews the proposed antitumor mechanisms of CBD, aiming to provide references for the clinical treatment of tumor diseases and the rational use of CBD.
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Open AccessArticle
Splenic Elemental Composition of Breast Cancer-Suffering Rats Supplemented with Pomegranate Seed Oil and Bitter Melon Extract
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Małgorzata Białek, Tomasz Lepionka, Wiktoria Wojtak, Anna Ruszczyńska, Ewa Bulska, Marian Czauderna and Agnieszka Białek
Molecules 2024, 29(9), 1942; https://doi.org/10.3390/molecules29091942 - 24 Apr 2024
Abstract
The aim of this study was to investigate how dietary modifications with pomegranate seed oil (PSO) and bitter melon aqueous extract (BME) affect mineral content in the spleen of rats both under normal physiological conditions and with coexisting mammary tumorigenesis. The diet of
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The aim of this study was to investigate how dietary modifications with pomegranate seed oil (PSO) and bitter melon aqueous extract (BME) affect mineral content in the spleen of rats both under normal physiological conditions and with coexisting mammary tumorigenesis. The diet of Sprague-Dawley female rats was supplemented either with PSO or with BME, or with a combination for 21 weeks. A chemical carcinogen (7,12-dimethylbenz[a]anthracene) was applied intragastrically to induce mammary tumors. In the spleen of rats, the selected elements were determined with a quadrupole mass spectrometer with inductively coupled plasma ionization (ICP-MS). ANOVA was used to evaluate differences in elemental composition among experimental groups. Multivariate statistical methods were used to discover whether some subtle dependencies exist between experimental factors and thus influence the element content. Experimental factors affected the splenic levels of macroelements, except for potassium. Both diet modification and the cancerogenic process resulted in significant changes in the content of Fe, Se, Co, Cr, Ni, Al, Sr, Pb, Cd, B, and Tl in rat spleen. Chemometric analysis revealed the greatest impact of the ongoing carcinogenic process on the mineral composition of the spleen. The obtained results may contribute to a better understanding of peripheral immune organ functioning, especially during the neoplastic process, and thus may help develop anticancer prevention and treatment strategies.
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(This article belongs to the Special Issue Plants Extractions in Health Care)
Open AccessArticle
Microbiological and Physicochemical Evaluation of Hydroxypropyl Methylcellulose (HPMC) and Propolis Film Coatings for Cheese Preservation
by
Vanessa B. Paula, Luís G. Dias and Letícia M. Estevinho
Molecules 2024, 29(9), 1941; https://doi.org/10.3390/molecules29091941 - 24 Apr 2024
Abstract
Dairy products are highly susceptible to contamination from microorganisms. This study aimed to evaluate the efficacy of hydroxypropyl methylcellulose (HPMC) and propolis film as protective coatings for cheese. For this, microbiological analyses were carried out over the cheese’ ripening period, focusing on total
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Dairy products are highly susceptible to contamination from microorganisms. This study aimed to evaluate the efficacy of hydroxypropyl methylcellulose (HPMC) and propolis film as protective coatings for cheese. For this, microbiological analyses were carried out over the cheese’ ripening period, focusing on total mesophilic bacteria, yeasts and moulds, lactic acid bacteria, total coliforms, Escherichia coli, and Enterobacteriaceae. Physicochemical parameters (pH, water activity, colour, phenolic compounds content) were also evaluated. The statistical analysis (conducted using ANOVA and PERMANOVA) showed a significant interaction term between the HPMC film and propolis (factor 1) and storage days (factor 2) with regard to the dependent variables: microbiological and physicochemical parameters. A high level of microbial contamination was identified at the baseline. However, the propolis films were able to reduce the microbial count. Physicochemical parameters also varied with storage time, with no significant differences found for propolis-containing films. Overall, the addition of propolis to the film influenced the cheeses’ colour and the quantification of phenolic compounds. Regarding phenolic compounds, their loss was verified during storage, and was more pronounced in films with a higher percentage of propolis. The study also showed that, of the three groups of phenolic compounds (hydroxybenzoic acids, hydroxycinnamic acids, and flavonoids), hydroxycinnamic acids showed the most significant losses. Overall, this study reveals the potential of using HPMC/propolis films as a coating for cheese in terms of microbiological control and the preservation of physicochemical properties.
Full article
(This article belongs to the Special Issue Advanced Materials, Technologies, and Innovations in Food Packaging towards Sustainability)
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Open AccessArticle
Protective Effect of Perilla Seed Meal and Perilla Seed Extract against Dextran Sulfate Sodium-Induced Ulcerative Colitis through Suppressing Inflammatory Cytokines in Mice
by
Natticha Sumneang, Komsak Pintha, Sarawut Kongkarnka, Maitree Suttajit and Napapan Kangwan
Molecules 2024, 29(9), 1940; https://doi.org/10.3390/molecules29091940 - 24 Apr 2024
Abstract
An excessive inflammatory response of the gastrointestinal tract is recognized as one of the major contributors to ulcerative colitis (UC). Despite this, effective preventive approaches for UC remain limited. Rosmarinic acid (RA), an enriched fraction from Perilla frutescens, has been shown to
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An excessive inflammatory response of the gastrointestinal tract is recognized as one of the major contributors to ulcerative colitis (UC). Despite this, effective preventive approaches for UC remain limited. Rosmarinic acid (RA), an enriched fraction from Perilla frutescens, has been shown to exert beneficial effects on disease-related inflammatory disorders. However, RA-enriched perilla seed meal (RAPSM) and perilla seed (RAPS) extracts have not been investigated in dextran sulfate sodium (DSS)-induced UC in mice. RAPSM and RAPS were extracted using the solvent-partitioning method and analyzed with high-pressure liquid chromatography (HPLC). Mice with UC induced using 2.5% DSS for 7 days were pretreated with RAPSM and RAPS (50, 250, 500 mg/kg). Then, the clinical manifestation, colonic histopathology, and serum proinflammatory cytokines were determined. Indeed, DSS-induced UC mice exhibited colonic pathological defects including an impaired colon structure, colon length shortening, and increased serum proinflammatory cytokines. However, RAPSM and RAPS had a protective effect at all doses by attenuating colonic pathology in DSS-induced UC mice, potentially through the suppression of proinflammatory cytokines. Concentrations of 50 mg/kg of RAPSM and RAPS were sufficient to achieve a beneficial effect in UC mice. This suggests that RAPSM and RAPS have a preventive effect against DSS-induced UC, potentially through alleviating inflammatory responses and relieving severe inflammation in the colon.
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(This article belongs to the Special Issue Bioactive Compounds in Plant Extracts: Anti-inflammatory, Antioxidant, and Anticancer Properties and Applications)
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Open AccessArticle
Fractionation of Carlina acaulis L. Root Methanolic Extract as a Promising Path towards New Formulations against Bacillus cereus and Methicillin-Resistant Staphylococcus aureus
by
Sylwia Wnorowska, Agnieszka Grzegorczyk, Jacek Kurzepa, Filippo Maggi and Maciej Strzemski
Molecules 2024, 29(9), 1939; https://doi.org/10.3390/molecules29091939 - 24 Apr 2024
Abstract
The root of Carlina acaulis L. has been widely used in traditional medicine for its antimicrobial properties. In this study, the fractionation of methanol extract from the root was conducted. Four fractions (A, B, C, and D) were obtained and tested against a
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The root of Carlina acaulis L. has been widely used in traditional medicine for its antimicrobial properties. In this study, the fractionation of methanol extract from the root was conducted. Four fractions (A, B, C, and D) were obtained and tested against a range of bacteria and fungi. The results showed promising antibacterial activity, especially against Bacillus cereus, where the minimal inhibitory concentration (MIC) was determined to be equal to 0.08 mg/mL and 0.16 mg/mL for heptane (fraction B) and ethyl acetate (fraction C), respectively. In the case of the methicillin-resistant Staphylococcus aureus (MRSA) ATCC 43300 strain, the same fractions yielded higher MIC values (2.5 and 5.0 mg/mL, respectively). This was accompanied by a lack of apparent cytotoxicity to normal human BJ foreskin fibroblasts, enterocytes derived from CaCo2 cells, and zebrafish embryos. Further analyses revealed the presence of bioactive chlorogenic acids in the fractionated extract, especially in the ethyl acetate fraction (C). These findings support the traditional use of the root from C. acaulis and pave the way for the development of new formulations for treating bacterial infections. This was further evaluated in a proof-of-concept experiment where fraction C was used in the ointment formulation, which maintained high antimicrobial activity against MRSA and displayed low toxicity towards cultured fibroblasts.
Full article
(This article belongs to the Special Issue Bioactive Compounds and Antioxidant Activity of Extracts from Natural Plants)
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Open AccessArticle
Functionalization of 2-Mercapto-5-methyl-1,3,4-thiadiazole: 2-(ω-Haloalkylthio) Thiadiazoles vs. Symmetrical Bis-Thiadiazoles
by
Zhanina S. Petkova, Rusi I. Rusew, Boris L. Shivachev and Vanya B. Kurteva
Molecules 2024, 29(9), 1938; https://doi.org/10.3390/molecules29091938 - 24 Apr 2024
Abstract
A study on the functionalisation of 2-mercapto-5-methyl-1,3,4-thiadiazole has been conducted, yielding two series of products: 2-(ω-haloalkylthio)thiadiazoles and symmetrical bis-thiadiazoles, with variable chain lengths. The experimental conditions were optimised for each class of compounds by altering the base used and the reagents’ proportions, leading
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A study on the functionalisation of 2-mercapto-5-methyl-1,3,4-thiadiazole has been conducted, yielding two series of products: 2-(ω-haloalkylthio)thiadiazoles and symmetrical bis-thiadiazoles, with variable chain lengths. The experimental conditions were optimised for each class of compounds by altering the base used and the reagents’ proportions, leading to the development of separate protocols tailored to their specific reactivity and purification needs. The target halogenide reagents and bis-thiadiazole ligands were obtained either as single products or as mixtures easily separable by chromatography. Characterisation of the products was performed using 1D and 2D NMR spectra in solution, complemented by single crystal X-ray diffraction (XRD) for selected samples, to elucidate their structural properties.
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(This article belongs to the Section Organic Chemistry)
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