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 15.1 days after submission; acceptance to publication is undertaken in 2.8 days (median values for papers published in this journal in the first half of 2024).
- 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 journal: Foundations.
Impact Factor:
4.2 (2023);
5-Year Impact Factor:
4.6 (2023)
Latest Articles
Electrostatic Self-Assembly of CdS Quantum Dots with Co9S8 Hollow Nanotubes for Enhanced Visible Light Photocatalytic H2 Production
Molecules 2024, 29(15), 3530; https://doi.org/10.3390/molecules29153530 (registering DOI) - 26 Jul 2024
Abstract
CdS quantum dots (CdS QDs) are regarded as a promising photocatalyst due to their remarkable response to visible light and suitable placement of conduction bands and valence bands. However, the problem of photocorrosion severely restricts their application. Herein, the CdS QDs-Co9S
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CdS quantum dots (CdS QDs) are regarded as a promising photocatalyst due to their remarkable response to visible light and suitable placement of conduction bands and valence bands. However, the problem of photocorrosion severely restricts their application. Herein, the CdS QDs-Co9S8 hollow nanotube composite photocatalyst has been successfully prepared by loading Co9S8 nanotubes onto CdS QDs through an electrostatic self-assembly method. The experimental results show that the introduction of Co9S8 cocatalyst can form a stable structure with CdS QDs, and can effectively avoid the photocorrosion of CdS QDs. Compared with blank CdS QDs, the CdS QDs-Co9S8 composite exhibits obviously better photocatalytic hydrogen evolution performance. In particular, CdS QDs loaded with 30% Co9S8 (CdS QDs-30%Co9S8) demonstrate the best photocatalytic performance, and the H2 production rate reaches 9642.7 μmol·g−1·h−1, which is 60.3 times that of the blank CdS QDs. A series of characterizations confirm that the growth of CdS QDs on Co9S8 nanotubes effectively facilitates the separation and migration of photogenerated carriers, thereby improving the photocatalytic hydrogen production properties of the composite. We expect that this work will facilitate the rational design of CdS-based photocatalysts, thereby enabling the development of more low-cost, high-efficiency and high-stability composites for photocatalysis.
Full article
(This article belongs to the Special Issue Green Catalysis Technology for Sustainable Energy Conversion)
Open AccessReview
A Comprehensive Review of Traditional Medicinal Uses, Geographical Distribution, Botanical Characterization, Phytochemistry, and Pharmacology of Aralia continentalis Kitag.
by
Luyun Zhang, Huri Piao and Hao Zang
Molecules 2024, 29(15), 3529; https://doi.org/10.3390/molecules29153529 (registering DOI) - 26 Jul 2024
Abstract
Aralia continentalis Kitag. (A. continentalis) holds significant medicinal value among the Aralia genus. It has traditionally been employed in ethnomedicine to address a wide range of conditions, including wind–cold–dampness arthralgia; rheumatic pain in the waist and lower extremities; lumbar muscular strain;
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Aralia continentalis Kitag. (A. continentalis) holds significant medicinal value among the Aralia genus. It has traditionally been employed in ethnomedicine to address a wide range of conditions, including wind–cold–dampness arthralgia; rheumatic pain in the waist and lower extremities; lumbar muscular strain; injuries resulting from falls, fractures, contusions, and strains; headache; toothache; and abscesses. Modern pharmacological research has validated its therapeutic potential, encompassing anti-inflammatory, analgesic, antioxidant, antimicrobial, insecticidal, hepatoprotective, anti-diabetic, and cytotoxic properties, among other pharmacological effects. To compile comprehensive knowledge on A. continentalis, a rigorous literature search was undertaken utilizing databases like SciFinder, PubMed, and Web of Science. This review seeks to delve into the plant’s traditional applications, geographical distribution, botanical characteristics, phytochemistry, and pharmacology. The objective is to lay a foundation and propose novel research directions for exploring the plant’s potential applications. Currently, one hundred and fifty-nine compounds have been isolated and identified from A. continentalis, encompassing diterpenoids, steroids, triterpenoids, volatile components, phenolics, vitamins, trace elements, and other compounds. Notably, diterpenoids, steroids, triterpenoids, volatile components, and phenolics have exhibited pronounced pharmacological effects, such as anti-inflammatory, analgesic, antioxidant, hepatoprotective, antidiabetic, and antimicrobial activities. However, despite the extensive research conducted, further studies are imperative to unravel new components and mechanisms of action, necessitating more in-depth investigations. This comprehensive exploration could pave the way for advancing and harnessing the potential of A. continentalis.
Full article
(This article belongs to the Special Issue Medicinal Value of Natural Bioactive Compounds and Plant Extracts II)
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Open AccessArticle
A Series of Novel 1-H-isoindole-1,3(2H)-dione Derivatives as Acetylcholinesterase and Butyrylcholinesterase Inhibitors: In Silico, Synthesis and In Vitro Studies
by
Edward Krzyżak, Aleksandra Marciniak, Dominika Szkatuła, Klaudia A. Jankowska, Natalia Dobies and Aleksandra Kotynia
Molecules 2024, 29(15), 3528; https://doi.org/10.3390/molecules29153528 (registering DOI) - 26 Jul 2024
Abstract
The derivatives of isoindoline-1,3-dione are interesting due to their biological activities, such as anti-inflammatory and antibacterial effects. Several series have been designed and evaluated for Alzheimer’s therapy candidates. They showed promising activity. In this work, six new derivatives were first tested in in
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The derivatives of isoindoline-1,3-dione are interesting due to their biological activities, such as anti-inflammatory and antibacterial effects. Several series have been designed and evaluated for Alzheimer’s therapy candidates. They showed promising activity. In this work, six new derivatives were first tested in in silico studies for their inhibitory ability against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. Molecular docking and molecular dynamic simulation were applied. Next, these compounds were synthesized and characterized by 1H NMR, 13C NMR, FT-IR, and ESI–MS techniques. For all imides, the inhibitory activity against AChE and BuChE was tested using Ellaman’s method. IC50 values were determined. The best results were obtained for the derivative I, with a phenyl substituent at position 4 of piperazine, IC50 = 1.12mM (AChE) and for the derivative III, with a diphenylmethyl moiety, with IC50 = 21.24 μM (BuChE). The compounds tested in this work provide a solid basis for further structural modifications, leading to the effective design of potential inhibitors of both cholinesterases.
Full article
(This article belongs to the Special Issue Heterocycles: Design, Synthesis and Biological Evaluation, 2nd Edition)
Open AccessArticle
Studies of the Morphology of Hematite Synthesized from Waste Iron Sulfate
by
Kamila Splinter, Robert Möckel, Gregor Hlawacek and Zofia Lendzion-Bieluń
Molecules 2024, 29(15), 3527; https://doi.org/10.3390/molecules29153527 - 26 Jul 2024
Abstract
Microwave-based reactions have gained traction in recent years due to their ability to enhance reaction rates and yield while reducing energy consumption. Also, according to the conception of ‘waste to materials’, various waste feeds are intensively sought to be tested. The experimental setup
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Microwave-based reactions have gained traction in recent years due to their ability to enhance reaction rates and yield while reducing energy consumption. Also, according to the conception of ‘waste to materials’, various waste feeds are intensively sought to be tested. The experimental setup of this study involved varying pH levels, oxidation agents, and precipitation agents to optimize the synthesis process of iron red based on waste iron sulfate. The selection of oxidation and precipitation agents was found to significantly influence the pigment synthesis process. Various oxidizing agents, including hydrogen peroxide and atmospheric air, were evaluated for their effectiveness in promoting the oxidation of ferrous ions to ferric ions, essential for pigment formation. Additionally, different precipitation agents such as sodium hydroxide and ammonia solution were assessed for their ability to precipitate iron hydroxides and facilitate pigment particle formation. The characterization of synthesized pigments revealed promising results in terms of quality and color properties. Helium Ion Microscopy (HIM) analysis confirmed the formation of well-defined pigment particles with controlled morphology. X-ray diffraction (XRD) studies provided insights into the crystalline structure of the pigments, indicating the presence of characteristic iron oxide phases. By improving this technology, waste iron sulfate can be efficiently transformed into valuable iron pigments, offering a sustainable solution for waste management while meeting the growing demand for high-quality pigments.
Full article
Open AccessArticle
Evaluation of the Impact of an Enzymatic Preparation Catalyzing the Decomposition of Raffinose from Poor-Quality Beets During the White Sugar Production Process
by
Andrzej Jaśkiewicz, Alina Kunicka-Styczyńska, Andrzej Baryga, Radosław Michał Gruska, Stanisław Brzeziński and Beata Świącik
Molecules 2024, 29(15), 3526; https://doi.org/10.3390/molecules29153526 - 26 Jul 2024
Abstract
The study investigates the efficacy of an enzymatic preparation primarily with α-galactosidase activity for improving the quality of white sugar from poor-quality sugar beets. Focused on overcoming raffinose accumulation challenges in sugar beets, especially those harvested prematurely or stored for extended periods, an
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The study investigates the efficacy of an enzymatic preparation primarily with α-galactosidase activity for improving the quality of white sugar from poor-quality sugar beets. Focused on overcoming raffinose accumulation challenges in sugar beets, especially those harvested prematurely or stored for extended periods, an innovative exploration of enzymatic application in an industrial setting for the first time was conducted. By integrating theoretical calculations and experimental data, the findings reveal that α-galactosidase preparation notably diminishes raffinose content in beet juice, thus enhancing the sucrose yield and overall sugar quality. A reliable method to process lower-quality beets, promising enhanced efficiency in sugar production, was presented. The study also highlights the economic benefits of incorporating enzyme preparation into the production process, demonstrating a notable return on investment and underscoring the potential of enzymatic treatments to address industry challenges.
Full article
(This article belongs to the Special Issue Food Chemistry in Europe)
Open AccessReview
Chinese Artichoke (Stachys affinis Bunge): The Nutritional Profile, Bioactive Profile and Food Applications—A Review
by
Rafał Wiśniewski and Joanna Harasym
Molecules 2024, 29(15), 3525; https://doi.org/10.3390/molecules29153525 - 26 Jul 2024
Abstract
Stachys affinis Bunge, known as Chinese artichoke, is a perennial plant originating from China, which has uprising scientific interest due to its complex and beneficial content. Chinese artichoke is rich in bioactive compounds useful for human health, including antioxidants, polyphenols, and prebiotics,
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Stachys affinis Bunge, known as Chinese artichoke, is a perennial plant originating from China, which has uprising scientific interest due to its complex and beneficial content. Chinese artichoke is rich in bioactive compounds useful for human health, including antioxidants, polyphenols, and prebiotics, and its edible tubers are high in essential nutrients and dietary fiber. Studies show its potential as a functional food ingredient in various products like rice bars, bread, and chocolate, enhancing their nutritional and sensory properties. Additionally, Chinese artichoke exhibits significant anti-inflammatory, neuroprotective, and antibacterial activities, warranting further research and utilization in the food industry. This review aims to summarize the existing knowledge of the S. affinis Bunge plant, focusing on its health-promoting aspects.
Full article
(This article belongs to the Special Issue Bioactive Compounds from Foods for Health Benefits)
Open AccessArticle
Impact of Thyme Essential Oil on the Aroma Profile and Shelf Life of Vacuum-Packed Minced Turkey Meat
by
Paweł Satora, Magdalena Michalczyk and Joanna Banaś
Molecules 2024, 29(15), 3524; https://doi.org/10.3390/molecules29153524 - 26 Jul 2024
Abstract
There is considerable interest in the use of essential oils for food preservation, but their effect on the aroma profile of a product is poorly understood. This study investigated the effect of thyme essential oil (EO) addition at increasing concentrations (0.005, 0.01, 0.02,
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There is considerable interest in the use of essential oils for food preservation, but their effect on the aroma profile of a product is poorly understood. This study investigated the effect of thyme essential oil (EO) addition at increasing concentrations (0.005, 0.01, 0.02, and 0.03% v/w) on the volatile compound composition of vacuum-packed minced turkey meat after storage for 8 days at 1–2 °C. The aroma profile of the meat was determined using the HS-SPME/GCMS (headspace solid-phase microextraction/gas chromatography–mass spectrometry) method. The results were also analysed by PCA (principal component analysis). The addition of thyme EO had a modifying effect on the aroma profile of meat-derived components, e.g., the formation of benzeneacetaldehyde, benzyl alcohol, 4,7-dimethylbenzofuran, hexathiane, hexanal, and 1-hexanol was reduced and the appearance of 9-hexadecenoic acid was observed in the stored samples. The increase in EO concentration affected the levels of its individual components in the meat headspace in different ways. In terms of fat rancidity indices, even a 0.005% addition of this essential oil significantly reduced the peroxide value. Quantitative descriptive analysis (QDA) showed that the addition of thyme EO reduced or masked the intensity of unpleasant odours associated with meat spoilage. In the aroma analysis, the turkey with 0.02% v/w EO scored highest, and pleasant citrus notes were found.
Full article
(This article belongs to the Special Issue Nutritional Properties, Sensory Profile and Bioactive Components of Food, 2nd Edition)
Open AccessArticle
Turmeric–Black Cumin Essential Oils and Their Capacity to Attenuate Free Radicals, Protein Denaturation, and Cancer Proliferation
by
Ayodeji Oluwabunmi Oriola
Molecules 2024, 29(15), 3523; https://doi.org/10.3390/molecules29153523 - 26 Jul 2024
Abstract
Turmeric rhizomes (Curcuma longa) and black cumin seeds (Nigella sativa) are polyherbal ingredients used for the management of cancer and other chronic inflammatory diseases in Nigerian ethnomedicine. Previous studies have shown the antioxidant, anti-inflammatory, and anticancer activities of the
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Turmeric rhizomes (Curcuma longa) and black cumin seeds (Nigella sativa) are polyherbal ingredients used for the management of cancer and other chronic inflammatory diseases in Nigerian ethnomedicine. Previous studies have shown the antioxidant, anti-inflammatory, and anticancer activities of the individual plant extracts. However, the two spices have not been biologically potentiated in their combined form. Therefore, this study obtained essential oils (EOs) from the combined spices and evaluated their inhibitory effects on free radicals, protein denaturation, and cancer proliferation. The EOs were extracted by hydro-distillation (HD) and characterized by gas chromatography-mass spectrometry (GC-MS). In vitro antioxidant assessment was conducted based on DPPH, hydrogen peroxide (H2O2), nitric oxide (NO), and ferric ion (Fe3+) radical scavenging assays. The cytotoxicity of the oil against non-tumorigenic (HEK293) and cancerous (HepG2 and HeLa) cell lines was determined following the MTT cell viability assay. An in silico molecular docking analysis of the oil constituents was also performed. Six batches of EOs I–VI were afforded, comprising twenty-two major constituents, with aromatic Ar-turmerone being the most prominent compound. There was a marked improvement in the bioactivity of the oils upon repeated HD and as a combination. The batch VI oil exhibited the best activity, with a cytotoxicity (CC50) of 10.16 ± 1.69 µg/100 µL against the HepG2 cell line, which was comparable to 5-fluorouracil (standard, CC50 = 8.59 ± 1.33 µg/100 µL). In silico molecular docking suggested δ-curcumene, Ar-curcumene, Ar-turmerol, and Ar-turmerone among the promising compounds based on their high binding energy scores with NOX2, NF-κB, and mdm2 proteins. In conclusion, the oils from the turmeric–black cumin combined possess a considerable inhibition ability against free radicals, protein denaturation, and cancer proliferation. This study’s findings further underscore the effectiveness of turmeric–black cumin as a polyherbal medicinal ingredient.
Full article
(This article belongs to the Special Issue Chemical Composition and Anti-inflammatory Activity of Essential Oils)
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Open AccessReview
Recent Advances in the Research on Luotonins A, B, and E
by
Ján Gettler, Martin Markovič, Peter Koóš and Tibor Gracza
Molecules 2024, 29(15), 3522; https://doi.org/10.3390/molecules29153522 - 26 Jul 2024
Abstract
This digest review summarises the most recent progress in the study on luotonins A, B and E. The literature covered in this overview spans from January 2012 to April 2024 and presents synthetic methodologies for the assembly of the quinolinopyrrolo-quinazoline scaffold, the structural
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This digest review summarises the most recent progress in the study on luotonins A, B and E. The literature covered in this overview spans from January 2012 to April 2024 and presents synthetic methodologies for the assembly of the quinolinopyrrolo-quinazoline scaffold, the structural motifs present in luotonins A, B, and E, and the evaluation of the biological activities of their derivatives and structural analogues.
Full article
(This article belongs to the Special Issue Recent Advances in Transition Metal Catalysis)
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Open AccessArticle
Acid Mine Drainage Precipitates from Mining Effluents as Adsorbents of Organic Pollutants for Water Treatment
by
Marta S. F. Oliveira, Ouissal Assila, António M. Fonseca, Pier Parpot, Teresa Valente, Elisabetta Rombi and Isabel C. Neves
Molecules 2024, 29(15), 3521; https://doi.org/10.3390/molecules29153521 - 26 Jul 2024
Abstract
Acid mine drainage (AMD) is one of the main environmental problems associated with mining activity, whether the mine is operational or abandoned. In this work, several precipitates from this mine drainage generated by the oxidation of sulfide minerals, when exposed to weathering, were
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Acid mine drainage (AMD) is one of the main environmental problems associated with mining activity, whether the mine is operational or abandoned. In this work, several precipitates from this mine drainage generated by the oxidation of sulfide minerals, when exposed to weathering, were used as adsorbents. Such AMD precipitates from abandoned Portuguese mines (AGO, AGO-1, CF, and V9) were compared with two raw materials from Morocco (ClayMA and pyrophyllite) in terms of their efficiency in wastewater treatment. Different analytical techniques, such as XRD diffraction (XRD), Fourier Transform Infrared spectroscopy (FTIR), N2 adsorption isotherms, and Scanning Electron Microscopy (SEM) with Energy Dispersive X-ray (EDX) were used to characterize these natural materials. The adsorption properties were studied by optimizing different experimental factors, such as type of adsorbent, adsorbent mass, and dye concentration by the Box–Behnken Design model, using methylene blue (MB) and crystal violet (CV) compounds as organic pollutants. The obtained kinetic data were examined using the pseudo-first and pseudo-second order equations, and the equilibrium adsorption data were studied using the Freundlich and Langmuir models. The adsorption behavior of the different adsorbents was perfectly fitted by the pseudo-second order kinetic model and the Langmuir isotherm. The most efficient adsorbent for both dyes was AGO-1 due to the presence of the cellulose molecules, with qm equal to 40.5 and 16.0 mg/g for CV and MB, respectively. This study confirms the possibility of employing AMD precipitates to adsorb organic pollutants in water, providing valuable information for developing future affordable solutions to reduce the wastes associated with mining activity.
Full article
(This article belongs to the Special Issue Novel Porous Materials for Environmental Applications)
Open AccessReview
Advanced Application of Polymer Nanocarriers in Delivery of Active Ingredients from Traditional Chinese Medicines
by
Zhiyuan Zhai, Jianda Niu, Liguo Xu and Jinbao Xu
Molecules 2024, 29(15), 3520; https://doi.org/10.3390/molecules29153520 - 26 Jul 2024
Abstract
Active ingredients from Traditional Chinese Medicines (TCMs) have been a cornerstone of healthcare for millennia, offering a rich source of bioactive compounds with therapeutic potential. However, the clinical application of TCMs is often limited by challenges such as poor solubility, low bioavailability, and
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Active ingredients from Traditional Chinese Medicines (TCMs) have been a cornerstone of healthcare for millennia, offering a rich source of bioactive compounds with therapeutic potential. However, the clinical application of TCMs is often limited by challenges such as poor solubility, low bioavailability, and variable pharmacokinetics. To address these issues, the development of advanced polymer nanocarriers has emerged as a promising strategy for the delivery of TCMs. This review focuses on the introduction of common active ingredients from TCMs and the recent advancements in the design and application of polymer nanocarriers for enhancing the efficacy and safety of TCMs. We begin by discussing the unique properties of TCMs and the inherent challenges associated with their delivery. We then delve into the types of polymeric nanocarriers, including polymer micelles, polymer vesicles, polymer hydrogels, and polymer drug conjugates, highlighting their application in the delivery of active ingredients from TCMs. The main body of the review presents a comprehensive analysis of the state-of-the-art nanocarrier systems and introduces the impact of these nanocarriers on the solubility, stability, and bioavailability of TCM components. On the basis of this, we provide an outlook on the future directions of polymer nanocarriers in TCM delivery. This review underscores the transformative potential of polymer nanocarriers in revolutionizing TCM delivery, offering a pathway to harness the full therapeutic potential of TCMs while ensuring safety and efficacy in a modern medical context.
Full article
Open AccessArticle
Agrocybe cylindracea Dietary Fiber Modification: Sodium Hydroxide Treatment Outperforms High-Temperature, Cellulase, and Lactobacillus Fermentation
by
Jingjing Kang, Li Wang, Ling Dong, Mingyue Yin, Shaofeng Wei and Peng Luo
Molecules 2024, 29(15), 3519; https://doi.org/10.3390/molecules29153519 - 26 Jul 2024
Abstract
Agrocybe cylindracea dietary fiber (ADF) contains 95% water-insoluble dietary fiber, resulting in poor application performance. To address this issue, ADF was modified by four methods (cellulase, sodium hydroxide, high-temperature, and Lactobacillus fermentation) in this paper. By comparing the physicochemical properties, microstructures, monosaccharide compositions,
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Agrocybe cylindracea dietary fiber (ADF) contains 95% water-insoluble dietary fiber, resulting in poor application performance. To address this issue, ADF was modified by four methods (cellulase, sodium hydroxide, high-temperature, and Lactobacillus fermentation) in this paper. By comparing the physicochemical properties, microstructures, monosaccharide compositions, and functional characteristics (antioxidant and α-glucosidase inhibitory activities in vitro) of all modified ADF samples, the optimal modification method was selected. Results showed that sodium hydroxide treatment was deemed the most effective modification method for ADF, as alkali-treated ADF (ADF-A) revealed a higher oil-holding capacity (2.02 g/g), swelling capacity (8.38 mL/g), cholesterol adsorption (6.79 mg/g), and α-glucosidase inhibitory activity (more than 70% at 0.4–0.6 mg/mL) than the other modified samples. The looser microstructure in ADF-A might be attributed to molecular rearrangement and spatial structure disruption, which resulted in smaller molecular sizes and decreased viscosity, hence improving ADF’s physicochemical and functional qualities. All these findings indicate the greater application potential of modified ADF products in food and weight-loss industries, providing a comprehensive reference for the industrial application of ADF.
Full article
(This article belongs to the Section Applied Chemistry)
Open AccessArticle
Wild Vitis Species as Stilbenes Sources: Cane Extracts and Their Antibacterial Activity against Listeria monocytogenes
by
Okba Hatem, Anita Steinbach, György Schneider, Franco Röckel and László Kőrösi
Molecules 2024, 29(15), 3518; https://doi.org/10.3390/molecules29153518 - 26 Jul 2024
Abstract
Grapevines (Vitis spp.) produce several valuable polyphenol-type secondary metabolites including various stilbenoids. Although the potential application of stilbenes may offer alternative solutions to food safety or health challenges, only little information is available on their antibacterial activity against foodborne pathogens. In this
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Grapevines (Vitis spp.) produce several valuable polyphenol-type secondary metabolites including various stilbenoids. Although the potential application of stilbenes may offer alternative solutions to food safety or health challenges, only little information is available on their antibacterial activity against foodborne pathogens. In this work, high-performance liquid chromatography was used to analyze the stilbenoid profile of various wild Vitis species, including V. amurensis, V. davidii, V. pentagona, and V. romanetii, selected from the gene bank for grapes at the University of Pécs, Hungary. We found that the stilbene profile of cane extracts is strongly genotype-dependent, showing the predominant presence of ε-viniferin with a wide concentration range ≈ 320–3870 µg/g dry weight. A novel yet simple and efficient extraction procedure was developed and applied for the first time on grape canes, resulting in ε-viniferin-rich crude extracts that were tested against Listeria monocytogenes, an important foodborne pathogen. After 24 h exposure, V. pentagona and V. amurensis crude extracts completely eliminated the bacteria at a minimum bactericidal concentration of 42.3 µg/mL and 39.2 µg/mL of ε-viniferin, respectively. On the other hand, V. romanetii extract with 7.8 µg/mL of ε-viniferin resulted in 4 log reduction in the viable bacterial cells, while V. davidii did not show significant antibacterial activity. These findings indicate that the viniferin content was directly responsible for the antibacterial effect of cane extract. However, pure ε-viniferin (purity > 95%) required a higher concentration (188 µg/mL) to eradicate the bacteria under the same conditions, suggesting the presence of other antibacterial compounds in the cane extracts. Investigating the onset time of the bactericidal action was conducted through a kinetic experiment, and results showed that the reduction in living bacterial number started after 2 h; however, the bactericidal action demanded 24 h of exposure. Our results revealed that the canes of V. pentagona and V. amurensis species are a crucial bio-source of an important stilbene with antimicrobial activity and health benefits.
Full article
(This article belongs to the Special Issue Preparation, Characterization and Application of Biochemical Antimicrobial Materials and Compounds)
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Open AccessArticle
Boosting the Electrocatalytic Oxygen Reduction Activity of MnN4−Doped Graphene by Axial Halogen Ligand Modification
by
Shaoqiang Wei, Ran Zhao, Wenbo Yu, Lei Li and Min Zhang
Molecules 2024, 29(15), 3517; https://doi.org/10.3390/molecules29153517 - 26 Jul 2024
Abstract
Exploring highly active electrocatalysts as platinum (Pt) substitutes for the oxygen reduction reaction (ORR) remains a significant challenge. In this work, single Mn embedded nitrogen-doped graphene (MnN4) with and without halogen ligands (F, Cl, Br, and I) modifying were systematically investigated
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Exploring highly active electrocatalysts as platinum (Pt) substitutes for the oxygen reduction reaction (ORR) remains a significant challenge. In this work, single Mn embedded nitrogen-doped graphene (MnN4) with and without halogen ligands (F, Cl, Br, and I) modifying were systematically investigated by density functional theory (DFT) calculations. The calculated results indicated that these ligands can transform the dyz and dxz orbitals of Mn atom in MnN4 near the Fermi-level into orbital, and shift the d-band center away from the Fermi-level to reduce the adsorption capacity for reaction intermediates, thus enhancing the ORR catalytic activity of MnN4. Notably, Br and I modified MnN4 respectively with the lowest overpotentials of 0.41 and 0.39 V, possess superior ORR catalytic activity. This work is helpful for comprehensively understanding the ligand modification mechanism of single-atom catalysts and develops highly active ORR electrocatalysts.
Full article
Open AccessArticle
Antifungal Mechanism of Ruta graveolens Essential Oil: A Colombian Traditional Alternative against Anthracnose Caused by Colletotrichum gloeosporioides
by
Yeimmy Peralta-Ruiz, Junior Bernardo Molina Hernandez, Carlos David Grande-Tovar, Annalisa Serio, Luca Valbonetti and Clemencia Chaves-López
Molecules 2024, 29(15), 3516; https://doi.org/10.3390/molecules29153516 - 26 Jul 2024
Abstract
Here, we report for the first time on the mechanisms of action of the essential oil of Ruta graveolens (REO) against the plant pathogen Colletotrichum gloeosporioides. In particular, the presence of REO drastically affected the morphology of hyphae by inducing changes in
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Here, we report for the first time on the mechanisms of action of the essential oil of Ruta graveolens (REO) against the plant pathogen Colletotrichum gloeosporioides. In particular, the presence of REO drastically affected the morphology of hyphae by inducing changes in the cytoplasmic membrane, such as depolarization and changes in the fatty acid profile where straight-chain fatty acids (SCFAs) increased by up to 92.1%. In addition, REO induced changes in fungal metabolism and triggered apoptosis-like responses to cell death, such as DNA fragmentation and the accumulation of reactive oxygen species (ROS). The production of essential enzymes involved in fungal metabolism, such as acid phosphatase, β-galactosidase, β-glucosidase, and N-acetyl-β-glucosaminidase, was significantly reduced in the presence of REO. In addition, C. gloeosporioides activated naphthol-As-BI phosphohydrolase as a mechanism of response to REO stress. The data obtained here have shown that the essential oil of Ruta graveolens has a strong antifungal effect on C. gloeosporioides. Therefore, it has the potential to be used as a surface disinfectant and as a viable replacement for fungicides commonly used to treat anthracnose in the postharvest testing phase.
Full article
(This article belongs to the Special Issue Plant Bioactive Compounds in Pharmaceuticals)
Open AccessArticle
Design and Synthesis of Novel Aminoindazole-pyrrolo[2,3-b]pyridine Inhibitors of IKKα That Selectively Perturb Cellular Non-Canonical NF-κB Signalling
by
Christopher Riley, Usama Ammar, Aisha Alsfouk, Nahoum G. Anthony, Jessica Baiget, Giacomo Berretta, David Breen, Judith Huggan, Christopher Lawson, Kathryn McIntosh, Robin Plevin, Colin J. Suckling, Louise C. Young, Andrew Paul and Simon P. Mackay
Molecules 2024, 29(15), 3515; https://doi.org/10.3390/molecules29153515 - 26 Jul 2024
Abstract
The inhibitory-kappaB kinases (IKKs) IKKα and IKKβ play central roles in regulating the non-canonical and canonical NF-κB signalling pathways. Whilst the proteins that transduce the signals of each pathway have been extensively characterised, the clear dissection of the functional roles of IKKα-mediated non-canonical
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The inhibitory-kappaB kinases (IKKs) IKKα and IKKβ play central roles in regulating the non-canonical and canonical NF-κB signalling pathways. Whilst the proteins that transduce the signals of each pathway have been extensively characterised, the clear dissection of the functional roles of IKKα-mediated non-canonical NF-κB signalling versus IKKβ-driven canonical signalling remains to be fully elucidated. Progress has relied upon complementary molecular and pharmacological tools; however, the lack of highly potent and selective IKKα inhibitors has limited advances. Herein, we report the development of an aminoindazole-pyrrolo[2,3-b]pyridine scaffold into a novel series of IKKα inhibitors. We demonstrate high potency and selectivity against IKKα over IKKβ in vitro and explain the structure–activity relationships using structure-based molecular modelling. We show selective target engagement with IKKα in the non-canonical NF-κB pathway for both U2OS osteosarcoma and PC-3M prostate cancer cells by employing isoform-related pharmacodynamic markers from both pathways. Two compounds (SU1261 [IKKα Ki = 10 nM; IKKβ Ki = 680 nM] and SU1349 [IKKα Ki = 16 nM; IKKβ Ki = 3352 nM]) represent the first selective and potent pharmacological tools that can be used to interrogate the different signalling functions of IKKα and IKKβ in cells. Our understanding of the regulatory role of IKKα in various inflammatory-based conditions will be advanced using these pharmacological agents.
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(This article belongs to the Special Issue Enzyme Inhibitors: Design, Synthesis and Biological Evaluation, 2nd Edition)
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Open AccessReview
Naturally Inspired Coumarin Derivatives in Alzheimer’s Disease Drug Discovery: Latest Advances and Current Challenges
by
Rebecca Orioli, Federica Belluti, Silvia Gobbi, Angela Rampa and Alessandra Bisi
Molecules 2024, 29(15), 3514; https://doi.org/10.3390/molecules29153514 - 26 Jul 2024
Abstract
The main feature of neurodegenerative diseases, including Alzheimer’s disease, is the network of complex and not fully recognized neuronal pathways and targets involved in their onset and progression. The therapeutic treatment, at present mainly symptomatic, could benefit from a polypharmacological approach based on
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The main feature of neurodegenerative diseases, including Alzheimer’s disease, is the network of complex and not fully recognized neuronal pathways and targets involved in their onset and progression. The therapeutic treatment, at present mainly symptomatic, could benefit from a polypharmacological approach based on the development of a single molecular entity designed to simultaneously modulate different validated biological targets. This strategy is principally based on molecular hybridization, obtained by linking or merging different chemical moieties acting with synergistic and/or complementary mechanisms. The coumarin core, widely found in nature, endowed with a recognized broad spectrum of pharmacological activities, large synthetic accessibility and favourable pharmacokinetic properties, appears as a valuable, privileged scaffold to be properly modified in order to obtain compounds able to engage different selected targets. The scientific literature has long been interested in the multifaceted profiles of coumarin derivatives, and in this review, a survey of the most important results of the last four years, on both natural and synthetic coumarin-based compounds, regarding the development of anti-Alzheimer’s compounds is reported.
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(This article belongs to the Special Issue Coumarin and Its Derivatives III)
Open AccessReview
Application of Nanomaterials and Related Drug Delivery Systems in Autophagy
by
Ling Mei, Kai Liao, Haiyan Chen, Yifan Zhang, Zihan Zhang, Qiangwei Li and Man Li
Molecules 2024, 29(15), 3513; https://doi.org/10.3390/molecules29153513 - 26 Jul 2024
Abstract
Autophagy, a lysosomal self-degradation pathway, plays a critical role in cellular homeostasis by degrading endogenous damaged organelles and protein aggregates into recyclable biological molecules. Additionally, it detoxifies extracellular toxic substances, including drugs and toxic materials, thereby preserving the stability of the intracellular environment.
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Autophagy, a lysosomal self-degradation pathway, plays a critical role in cellular homeostasis by degrading endogenous damaged organelles and protein aggregates into recyclable biological molecules. Additionally, it detoxifies extracellular toxic substances, including drugs and toxic materials, thereby preserving the stability of the intracellular environment. The swift progression of nanotechnology has led to an increased focus on understanding the relationship between nanomaterials and autophagy. The effects of various nanomaterials and nano drug delivery systems on autophagy and their biological functions have been preliminarily assessed, revealing that modulation of intracellular autophagy levels by these agents represents a novel cellular response mechanism. Notably, autophagy regulation based on nanomaterials or nano drug delivery systems for a range of diseases is currently the subject of extensive research. Given the close association between autophagy levels and tumors, the regulation of autophagy has emerged as a highly active area of research in the development of innovative tumor therapies. This review synthesizes the current understanding of the application of nanomaterials or nano drug delivery systems on autophagy and their potential biological functions, suggesting a new avenue for nanomaterial-based autophagy regulation.
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(This article belongs to the Special Issue Advanced Functional Materials: Challenges and Opportunities)
Open AccessReview
AI-Assisted Rational Design and Activity Prediction of Biological Elements for Optimizing Transcription-Factor-Based Biosensors
by
Nana Ding, Zenan Yuan, Zheng Ma, Yefei Wu and Lianghong Yin
Molecules 2024, 29(15), 3512; https://doi.org/10.3390/molecules29153512 - 26 Jul 2024
Abstract
The rational design, activity prediction, and adaptive application of biological elements (bio-elements) are crucial research fields in synthetic biology. Currently, a major challenge in the field is efficiently designing desired bio-elements and accurately predicting their activity using vast datasets. The advancement of artificial
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The rational design, activity prediction, and adaptive application of biological elements (bio-elements) are crucial research fields in synthetic biology. Currently, a major challenge in the field is efficiently designing desired bio-elements and accurately predicting their activity using vast datasets. The advancement of artificial intelligence (AI) technology has enabled machine learning and deep learning algorithms to excel in uncovering patterns in bio-element data and predicting their performance. This review explores the application of AI algorithms in the rational design of bio-elements, activity prediction, and the regulation of transcription-factor-based biosensor response performance using AI-designed elements. We discuss the advantages, adaptability, and biological challenges addressed by the AI algorithms in various applications, highlighting their powerful potential in analyzing biological data. Furthermore, we propose innovative solutions to the challenges faced by AI algorithms in the field and suggest future research directions. By consolidating current research and demonstrating the practical applications and future potential of AI in synthetic biology, this review provides valuable insights for advancing both academic research and practical applications in biotechnology.
Full article
(This article belongs to the Special Issue Advances in the Theoretical and Computational Chemistry)
Open AccessArticle
Electrochemical Investigation of the Stability of Poly-Phosphocholinated Liposomes
by
Miroslav Karabaliev, Boyana Paarvanova, Gergana Savova, Bilyana Tacheva, Sabrina Jahn and Radostina Georgieva
Molecules 2024, 29(15), 3511; https://doi.org/10.3390/molecules29153511 - 26 Jul 2024
Abstract
Poly[2-(methacryloyloxy)ethyl phosphorylcholine] liposomes (pMPC liposomes) gained attention during the last few years because of their potential use in treating osteoarthritis. pMPC liposomes that serve as boundary lubricants are intended to restore the natural lubrication properties of articular cartilage. For this purpose, it is
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Poly[2-(methacryloyloxy)ethyl phosphorylcholine] liposomes (pMPC liposomes) gained attention during the last few years because of their potential use in treating osteoarthritis. pMPC liposomes that serve as boundary lubricants are intended to restore the natural lubrication properties of articular cartilage. For this purpose, it is important that the liposomes remain intact and do not fuse and spread as a lipid film on the cartilage surface. Here, we investigate the stability of the liposomes and their interaction with two types of solid surfaces, gold and carbon, by using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). With the aid of a hydrophilic species used as an electroactive probe in the solution, the charge transfer characteristics of the electrode surfaces are obtained. Additionally, from EIS, the capacitance characteristics of the surfaces are derived. No decrease of the peak currents and no displacement of the peak potentials to greater overpotentials are observed in the CV experiments. No decrease in the apparent capacitance and increase in the charge transfer resistance is observed in the EIS experiments. On the contrary, all parameters in both CV and EIS do change in the opposite direction. The obtained results confirm that there is only physical adsorption without fusion and spreading of the pMPC liposomes and without the formation of lipid films on the surfaces of both gold and carbon electrodes.
Full article
(This article belongs to the Section Electrochemistry)
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