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A Comprehensive Guide to Enzyme Immobilization: All You Need to Know
Nanomaterials for Energy Storage Systems—A Review
One-Component Catalytic Electrodes from Metal–Organic Frameworks Covalently Linked to an Anion Exchange Ionomer
Seeking Correlation Among Porin Permeabilities and Minimum Inhibitory Concentrations Through Machine Learning: A Promising Route to the Essential Molecular Descriptors
Hydrochar from Agricultural Waste as a Biobased Support Matrix Enhances the Bacterial Degradation of Diethyl Phthalate

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.
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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 2.4 days (median values for papers published in this journal in the second 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 25 topical sections.
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Companion journal: Foundations.

Impact Factor: 4.2 (2023); 5-Year Impact Factor: 4.6 (2023)

Imprint Information Journal Flyer Open Access ISSN: 1420-3049

Latest Articles

19 pages, 1486 KiB

Open AccessArticle

Fatty Acid Composition and Bioactive Profiles in the Aerial Parts of Cannabis sativa

by Weronika Jacuńska, Wioletta Biel, Grzegorz Tokarczyk, Patrycja Biernacka, Grzegorz Bienkiewicz and Katarzyna Janda-Milczarek

Molecules 2025, 30(9), 1947; https://doi.org/10.3390/molecules30091947 (registering DOI) - 27 Apr 2025

The interest in Cannabis sativa L. has been on the rise recently, driven by its potential applications in various sectors, including the food industry, the medical sector, and other key areas. This crop possesses a diverse profile of essential fatty acids and a [...] Read more.

The interest in Cannabis sativa L. has been on the rise recently, driven by its potential applications in various sectors, including the food industry, the medical sector, and other key areas. This crop possesses a diverse profile of essential fatty acids and a range of bioactive compounds, which exhibit properties that are highly significant for functional food ingredients and nutraceutical purposes. The objective of this study was to investigate the characteristic lipid and bioactive profiles of different plant parts (e.g., inflorescences and leaves) to ascertain their possible uses in nutritional and therapeutic fields. The fat content of the plant material was determined by the Soxhlet method, and gas chromatography was employed for the assessment of the fatty acids and selected bioactive compounds profile. In addition, some lipid quality indices were calculated with the purpose of providing a more in-depth discussion of these aspects beyond the traditional n-6/n-3 ratio. A distinct lipid composition was evident among the various plant parts. Compared to inflorescence samples, leaves typically contain higher proportions of SFAs, MUFAs, PUFAs, and n-3 fatty acids, along with a more favorable n-6/n-3 ratio, which may significantly impact nutritional value. Phytol-rich leaves can suggest its potential application as a functional feed or even a nutraceutical. Furthermore, the occurrence of hexacosane and related antimicrobial and antifungal compounds serves to enhance the practical utility of the leaves. Notably, hemp leaves are not merely a by-product, but rather offer significant practical applications. Full article

(This article belongs to the Section Applied Chemistry)

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19 pages, 2107 KiB

Open AccessReview

Defensive Compounds Involved in the Invasiveness of Tithonia diversifolia

by Hisashi Kato-Noguchi and Midori Kato

Molecules 2025, 30(9), 1946; https://doi.org/10.3390/molecules30091946 (registering DOI) - 27 Apr 2025

Tithonia diversifolia (Hemsl.) A. Gray forms high-density impenetrable monospecific stands as an invasive plant species. Its life history traits, such as high adaptability with high genetic variation under different environmental conditions, and high growth and reproductive capacity, may contribute to its success in [...] Read more.

Tithonia diversifolia (Hemsl.) A. Gray forms high-density impenetrable monospecific stands as an invasive plant species. Its life history traits, such as high adaptability with high genetic variation under different environmental conditions, and high growth and reproductive capacity, may contribute to its success in invading and increasing its population in the introduced ranges. Evidence has accumulated in the literature for the activity of compounds involved in the invasive characteristics of Tithonia diversifolia against natural enemies such as herbivorous insects and mammals, pathogenic nematodes, fungi, and viruses, and of allelochemicals against neighboring competitive plant species. Tagitinin A, tagitinin C, 1β-methoxydiversifolin, phytol, phytol acetate, α-pinene, bicyclo[3.1.0]hexane,4-methylene-1-(1-methylethyl), hispidulin, dihydro-p-coumaric acid, and methyl linoleate are toxic to herbivorous insects, and tagitinin C and 5-O-(E)-caffeoylquinic acid are harmful to herbivorous mammals. Tirotundin has nematocidal activity. α-Pinene, camphor, eucalyptol, and α-terpineol have fungicidal activity. Tagitinin A, tagitinin C, and 1β-methoxydiversifolin-3-O-methyl ether have antiviral activity. Tagitinin A, tagitinin C, 1β-methoxydiversifolin, and hispidulin act as allelochemicals that inhibit the growth of neighboring competing plant species. The ability to outcompete natural enemies and competing plant species is one of the essential factors for infestation and increase in the population and distribution of Tithonia diversifolia in new habitats. Therefore, these compounds may be involved in the invasive characteristics of Tithonia diversifolia. This is the first review article focusing on the compounds involved in the invasive characteristics of Tithonia diversifolia. Full article

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17 pages, 14218 KiB

Open AccessArticle

Structural Investigation and Energy Transfer of Eu³⁺/Mn⁴⁺ Co-Doped Mg₃Ga₂SnO₈ Phosphors for Multifunctional Applications

by Zaifa Yang

Molecules 2025, 30(9), 1945; https://doi.org/10.3390/molecules30091945 (registering DOI) - 27 Apr 2025

In recent years, rare earth ion and transition metal ion co-doped fluorescent materials have attracted a lot of attention in the fields of WLEDs and optical temperature sensing. In this study, I successfully prepared the dual-emission Mg₃Ga₂SnO₈:Eu [...] Read more.

In recent years, rare earth ion and transition metal ion co-doped fluorescent materials have attracted a lot of attention in the fields of WLEDs and optical temperature sensing. In this study, I successfully prepared the dual-emission Mg₃Ga₂SnO₈:Eu³⁺,Mn⁴⁺ red phosphors and the XRD patterns and refinement results show that the prepared phosphors belong to the Fd-3m space group. The energy transfer process between Eu³⁺ and Mn⁴⁺ was systematically investigated by emission spectra and decay curves of Mg₃Ga₂SnO₈:0.12Eu³⁺,yMn⁴⁺ (0.002 ≤ y ≤ 0.012) phosphors and the maximum value of transfer efficiency can reach 71.2%. Due to the weak thermal quenching effect of Eu³⁺, its emission provides a stable reference for the rapid thermal quenching of the Mn⁴⁺ emission peak, thereby achieving good temperature measurement performance. The relative thermometric sensitivities of the fluorescence intensity ratio and fluorescence lifetime methods reached a maximum value of 2.53% K⁻¹ at 448 K and a maximum value of 3.38% K⁻¹ at 473 K. In addition, the prepared WLEDs utilizing Mg₃Ga₂SnO₈:0.12Eu³⁺ phosphor have a high color rendering index of 82.5 and correlated color temperature of 6170 K. The electroluminescence spectrum of the synthesized red LED device by Mg₃Ga₂SnO₈:0.009Mn⁴⁺ phosphor highly overlaps with the absorption range of the phytochrome P_FR and thus can effectively promote plant growth. Therefore, the Mg₃Ga₂SnO₈:Eu³⁺,Mn⁴⁺ phosphors have good application prospects in WLEDs, temperature sensing, and plant growth illumination. Full article

(This article belongs to the Special Issue Inorganic Photoelectric Functional Materials: Design, Synthesis and Applications)

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22 pages, 1678 KiB

Open AccessArticle

The Common Concept of Anticooperativity Among Molecules Is Fundamentally Flawed, Based on Novel and Unified Molecular-Wide and Electron Density (MOWeD) Concept of Chemical Bonding

by Ignacy Cukrowski, Stéfan Zaaiman and Shahnawaz Hussain

Molecules 2025, 30(9), 1944; https://doi.org/10.3390/molecules30091944 (registering DOI) - 27 Apr 2025

A non-linear (non-additive) increase in stability of hexamers follows an increase in the total number of (i) aad (a double proton acceptor) plus add (a double proton donor) waters commonly linked with anticooperativity and (ii) the total number of intermolecularly delocalized electrons ( [...] Read more.

A non-linear (non-additive) increase in stability of hexamers follows an increase in the total number of (i) aad (a double proton acceptor) plus add (a double proton donor) waters commonly linked with anticooperativity and (ii) the total number of intermolecularly delocalized electrons (^intermolN^deloc) in the 3D space occupied by a hexamer. Subsequently, we obtained nearly a perfect linear correlation between increase in the cluster stability and ^intermolN^deloc. Individual water molecules that act as either aad or add (i) delocalize the largest number of electrons throughout a cluster; (ii) are involved in the strongest attractive, hence energy-stabilizing intermolecular interaction with the remaining five waters; (iii) have the most significant quantum component of the intermolecular interaction energy and (iv) relative to six non-interacting water molecules, stabilize a hexamer the most, as quantified by a purposely derived mol-FAMSEC energy term. Clearly, the all-body approach used in the unified, molecular-wide and electron density (MOWeD)-based concept of chemical bonding contradicts the commonly accepted view that aad and add water molecules are involved in anticooperativity in 3D water hexamers. Consequently, we propose here a general definition of cooperativity that should be applicable to any n-membered molecular cluster, namely the quantifiable, classical physics- and quantum-based cooperativity phenomenon is synonymous with the intermolecular all-body delocalization of electrons, leading to the increase in stability of individual molecules on an n-membered cluster formation. Full article

(This article belongs to the Special Issue Fundamental Aspects of Chemical Bonding—2nd Edition)

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23 pages, 2789 KiB

Open AccessArticle

Batch and Continuous Lipase-Catalyzed Production of Dietetic Structured Lipids from Milk Thistle, Grapeseed, and Apricot Kernel Oils

by Şuheda Akbaş, Natália M. Osório and Suzana Ferreira-Dias

Molecules 2025, 30(9), 1943; https://doi.org/10.3390/molecules30091943 (registering DOI) - 27 Apr 2025

The sustainable production of healthy structured lipids (SLs) using oils extracted from agro-industry by-products or non-conventional lipid sources is of utmost importance in the framework of a circular bioeconomy, toward a zero-waste goal. In this study, low-calorie triacylglycerols (TAGs) containing a long-chain (L) [...] Read more.

The sustainable production of healthy structured lipids (SLs) using oils extracted from agro-industry by-products or non-conventional lipid sources is of utmost importance in the framework of a circular bioeconomy, toward a zero-waste goal. In this study, low-calorie triacylglycerols (TAGs) containing a long-chain (L) fatty acid (FA) at position sn-2 and medium-chain (M) FAs at positions sn-1,3 (MLM type SL) were obtained from virgin cold-pressed milk thistle (51.55% linoleic acid; C18:2), grapeseed (66.62% C18:2), and apricot kernel (68.61% oleic acid; C18:1) oils. Lipase-catalyzed acidolysis with capric acid (C10:0) or interesterification with ethyl caprate (C10 Ethyl) in solvent-free media were performed. In batch reactions, immobilized Rhizomucor miehei lipase (Lipozyme RM) was used as a biocatalyst. For all tested oils, new TAG (SL) yields, varying from 61 to 63%, were obtained after 6 h of interesterification. Maximum new TAG yields were reached after 6, 24, and 30 h of acidolysis with grapeseed (64.7%), milk thistle (56.1%), or apricot kernel (69.7%) oils, respectively. Continuous acidolysis and interesterification of grapeseed oil were implemented in a packed-bed bioreactor, catalyzed by immobilized Thermomyces lanuginosus lipase (Lipozyme TL IM). Throughout 150 h of continuous operation, no lipase deactivation was observed, with average SL yields of 79.2% ± 4.1 by interesterification and 61.5% ± 5.91 by acidolysis. Full article

(This article belongs to the Section Bioactive Lipids)

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20 pages, 2244 KiB

Open AccessArticle

Effects of Different Extraction Methods on the Molecular Composition and Biological Activities of Polysaccharides from Pleione yunnanensis

by Zhiqin Song, Zhihong Zheng, Xue Han, Yaya Chen, Hai Liu, Lin Yang and Mingkai Wu

Molecules 2025, 30(9), 1942; https://doi.org/10.3390/molecules30091942 (registering DOI) - 27 Apr 2025

In this study, polysaccharides from Pleione yunnanensis (Orchidaceae, abbreviated as P. yunnanensis) were obtained by five methods: hot water extraction, microwave extraction, cold water extraction, enzymatic extraction, and ultrasonic extraction. Their structural characteristics, antioxidant properties, and hypolipidemic activities were explored. [...] Read more.

In this study, polysaccharides from Pleione yunnanensis (Orchidaceae, abbreviated as P. yunnanensis) were obtained by five methods: hot water extraction, microwave extraction, cold water extraction, enzymatic extraction, and ultrasonic extraction. Their structural characteristics, antioxidant properties, and hypolipidemic activities were explored. The results showed that the five polysaccharides all exhibited typical infrared spectral characteristics of polysaccharides. Their monosaccharide compositions were basically the same, all consisting of glucose and mannose, but their surface morphologies differed significantly. The polysaccharide extracted by the enzymatic method had the lowest molecular weight but showed good antioxidant properties. The polysaccharides extracted by ultrasonic and cold water methods showed great potential for hypolipidemic effects. Different extraction methods had impacts on the physicochemical properties, biological activities, and microstructures of P. yunnanensis polysaccharides. In practical applications, it is necessary to select appropriate extraction methods according to different requirements. The results of this study provide a reference basis for the precise development and utilization of P. yunnanensis polysaccharides. Full article

(This article belongs to the Special Issue Exploration of Natural Compounds: Pharmaceutical, Phytochemical and Biological Analyses—2nd Edition)

14 pages, 5756 KiB

Open AccessArticle

Self-Healing Thermoset Polyurethanes Driven by Host–Guest Interactions Between α-Cyclodextrin and Poly(ethylene glycol) Monomethyl Ether or Dodecanol Moieties

by Riku Miyagawa and Mitsuhiro Shibata

Molecules 2025, 30(9), 1941; https://doi.org/10.3390/molecules30091941 (registering DOI) - 27 Apr 2025

Self-healing thermoset polymers have attracted significant attention because they contribute to resource and energy savings by extending their service life. The reactions between glycerol ethoxylate (GCE), α-cyclodextrin (α-CD), poly(ethylene glycol) monomethyl ether (MPEG), and hexamethylene diisocyanate (HDI) at molar ratios [...] Read more.

Self-healing thermoset polymers have attracted significant attention because they contribute to resource and energy savings by extending their service life. The reactions between glycerol ethoxylate (GCE), α-cyclodextrin (α-CD), poly(ethylene glycol) monomethyl ether (MPEG), and hexamethylene diisocyanate (HDI) at molar ratios of GCE:α-CD:MPEG = a:b:c produced polyurethane networks (GCM-abc, abc = 311, 411, and 511) containing α-CD and MPEG as host and guest moieties, respectively. To compare this with GCM-411, 1-dodecanol (DN) was used instead of MPEG as a guest molecule to yield a polyurethane network (GCD-411). Dynamic mechanical analysis revealed the formation of a polymer network, and the loss tangent (tan δ) peak temperature (T_α) and crosslinking density (ν_e) decreased with increasing GCE fraction for GCMs, and the T_α and ν_e values of GCD were slightly higher than those of GCM-411. The tensile strength of the GCMs decreased with increasing GCE fraction, and the tensile strength of GCD-411 was slightly higher than that of GCM-411. All cured films were healed at room temperature for 24 h, and the healing efficiency (η_σ), based on tensile strength, increased in the order of GCM-311 < GCM-411 < GCM-511 < GCD-411. When the healing temperature increased from room temperature to 80 °C, η_σ increased from 24–38% to 45–62%. GCM-411 and GCD-411 were self-healed thrice by treatment at 80 °C, and η_σ gradually decreased with each healing cycle. Full article

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30 pages, 2241 KiB

Open AccessArticle

Evaluation of Anti-Inflammatory, Antidiabetic, Antioxidant, and Anticholinergic Activities, as Well as Chemical Composition and Polyphenolic Compounds in Novel SCOBY-Fermented Juices

by Joanna Grondalska and Joanna Kolniak-Ostek

Molecules 2025, 30(9), 1940; https://doi.org/10.3390/molecules30091940 (registering DOI) - 27 Apr 2025

Fermentation processes, which occur under the influence of multiplying microorganisms, lead to the creation of products with beneficial health properties. Due to the growing interest of consumers in beverages with health-promoting properties, new raw materials and their processing methods are being intensively studied [...] Read more.

Fermentation processes, which occur under the influence of multiplying microorganisms, lead to the creation of products with beneficial health properties. Due to the growing interest of consumers in beverages with health-promoting properties, new raw materials and their processing methods are being intensively studied to obtain products with improved functional values. The purpose of the study is to determine the effect of fermentation using SCOBY (Symbiotic Culture of Bacteria and Yeast) on the chemical composition, polyphenolic profile, and biological activity of apple and pear juices. The fermentation process caused a decrease in the content of polyphenols in apple juice from 1568.8 to 1269.0 mg/L, while in pears, an increase was observed from 492.9 to 576.7 mg/L. Statistically significant changes were observed in the content of individual groups of polyphenolic compounds. The fermentation process also influenced the increase in the value of anti-inflammatory, antioxidant, antidiabetic, and anticholinergic activity. This indicates that fermentation can be an effective process in increasing the biological properties of fruit juices. This fact can be used in the prevention of lifestyle diseases and in the production of functional foods with targeted health-promoting properties. Full article

(This article belongs to the Special Issue Anti-inflammatory Activities of Natural Products—Third Edition)

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15 pages, 3784 KiB

Open AccessArticle

Loading of Oregano Oil in Natural Nanogel and Preliminary Studies on Its Antiviral Activity on Betacoronavirus 1

by Lyubomira Radeva, Maya M. Zaharieva, Sevda Najdenska, Pelagia Foka, Erini Karamichali, Efthymia Ioanna Koufogeorgou, Urania Georgopoulou, Stanislav Philipov, Alexander Kroumov, Hristo Najdenski, Ivanka Spassova, Daniela Kovacheva and Krassimira Yoncheva

Molecules 2025, 30(9), 1939; https://doi.org/10.3390/molecules30091939 (registering DOI) - 27 Apr 2025

Oregano oil was successfully encapsulated into chitosan–albumin nanogel via emulsification and electrostatic gelation. The system was characterized with a mean diameter around 26 nm, narrow size distribution (PDI = 0.242) and approximately 40% encapsulation efficiency. The incorporation of the oil into the nanogel [...] Read more.

Oregano oil was successfully encapsulated into chitosan–albumin nanogel via emulsification and electrostatic gelation. The system was characterized with a mean diameter around 26 nm, narrow size distribution (PDI = 0.242) and approximately 40% encapsulation efficiency. The incorporation of the oil into the nanogel was confirmed by XRD and FTIR analyses, and the dissolution of the oil was enhanced after the encapsulation. Furthermore, the treatment of Betacoronavirus 1 infected bovine kidney MDBK cells with the oregano oil-loaded nanogel (25 µg/mL) showed more than 50% protection against the infection, as compared to the non-treated virus infected control. The cytopathic effect (CPE) of the virus was inhibited in a concentration-dependent manner. The system inhibited the virus replication, resulting in a decrease of the viral particles by more than half, as shown by the cytotoxicity and CPE assays. The virus titer in treated and non-treated samples was determined by digital droplet PCR and revealed Δ3 log diminishment of the virus particles in samples treated with 25 µg/mL encapsulated oregano oil. This study is a basis for further investigations on the pharmacodynamics of the nanogel and its possible combinations with clinically applied chemotherapeutics. Full article

(This article belongs to the Special Issue Advances in Targeted Delivery of Nanomedicines)

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18 pages, 1959 KiB

Open AccessArticle

Design, Synthesis, and Biological Evaluation of Naphthoquinone Salts as Anticancer Agents

by Yao Cheng, Tsz Tin Yu, Ellen M. Olzomer, Kyle L. Hoehn, Frances L. Byrne, Naresh Kumar and David StC Black

Molecules 2025, 30(9), 1938; https://doi.org/10.3390/molecules30091938 (registering DOI) - 27 Apr 2025

The Warburg effect, a unique glycolytic phenomenon in cancer cells, presents a promising target for developing selective anticancer agents. Previously, BH10, a hit compound disrupting glycolytic metabolism, was identified via phenotypic screening, with Kelch-like ECH-associated protein 1 (Keap1) proposed as a potential [...] Read more.

The Warburg effect, a unique glycolytic phenomenon in cancer cells, presents a promising target for developing selective anticancer agents. Previously, BH10, a hit compound disrupting glycolytic metabolism, was identified via phenotypic screening, with Kelch-like ECH-associated protein 1 (Keap1) proposed as a potential target. To enhance its potency and selectivity, a library of BH10-derived salt compounds was synthesized. Among these, 7b exhibited nanomolar anticancer activity (IC₅₀ = 22.97 nM) and a high selectivity ratio (IC₅₀ of non-cancerous cells/IC₅₀ of cancer cells = 41.43). Molecular docking revealed that all naphthoimidazole salt analogues (7a–f) bind to Keap1 via carbonyl-mediated interactions, with variations in hydrogen-bonding residues (e.g., VAL606, ILE559). Full article

(This article belongs to the Special Issue Advances in Synthesis and Biological Activity of Novel Derivatives Based on Five-Membered Heterocyclic Scaffolds and Their Intermediates—Second Edition)

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33 pages, 1197 KiB

Open AccessReview

Scoping Review of Extraction Methods for Detecting β-Lactam Antibiotics in Food Products of Animal Origin

by Joanna Pacyńska and Przemysław Niedzielski

Molecules 2025, 30(9), 1937; https://doi.org/10.3390/molecules30091937 (registering DOI) - 27 Apr 2025

The widespread use of β-lactam antibiotics in veterinary medicine and food production has contributed to the rise of antibiotic-resistant bacteria, posing significant health risks to humans. This issue is recognized by various regulatory agencies, which settled maximum residue limits (MRLs) for antibiotics in [...] Read more.

The widespread use of β-lactam antibiotics in veterinary medicine and food production has contributed to the rise of antibiotic-resistant bacteria, posing significant health risks to humans. This issue is recognized by various regulatory agencies, which settled maximum residue limits (MRLs) for antibiotics in animal-derived foods. To adhere to these regulations, sensitive and selective methods are required for monitoring antibiotic residues. Due to the critical importance of sample preparation in the analysis, numerous extraction techniques have been developed. This review focuses on various methodologies for extracting β-lactam antibiotics from different food matrices. The paper summarizes the procedures for the extraction of β-lactam antibiotics identified in the literature, indicating their detailed methodology. The summary may be useful for any laboratories preparing new applications for the determination of antibiotics in food. Research studies analyzed in the paper were collected from databases, such as Google Scholar, PubMed, and Scopus. After a close evaluation of about 200 articles (published between 2010 and 2024), 35 of them, which met the criteria, were included in the analysis. Full article

(This article belongs to the Special Issue Review Papers in Analytical Chemistry, 2nd Edition)

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16 pages, 6936 KiB

Open AccessArticle

A Green Synthesis of Controllable Shear-Assisted Catalytically Graphitized Biomass-Derived Carbon and Its Multi-Scale Reinforcement Mechanism in Natural Rubber

by Xingxin Xu, Chengjun Li, Xu Lin, Defa Hou, Yunwu Zheng, Fulin Yang, Hao Sun and Can Liu

Molecules 2025, 30(9), 1936; https://doi.org/10.3390/molecules30091936 (registering DOI) - 27 Apr 2025

Carbon black (CB) serves as the most crucial reinforcing filler in natural rubber (NR) applications. However, conventional CB production relies on petroleum or coal resources, raising concerns about non-renewability and unsustainable resource consumption. Although biomass-derived carbon materials have been explored as alternatives for [...] Read more.

Carbon black (CB) serves as the most crucial reinforcing filler in natural rubber (NR) applications. However, conventional CB production relies on petroleum or coal resources, raising concerns about non-renewability and unsustainable resource consumption. Although biomass-derived carbon materials have been explored as alternatives for natural rubber reinforcement, their practical application remains constrained by inherent limitations such as large particle size and low graphitic structure, which compromise reinforcement efficiency. This study presents a novel walnut shell biochar (WSB) for natural rubber enhancement. The biochar was prepared via conventional pyrolysis and subsequently subjected to an environmentally friendly physical ball-milling process. This treatment effectively increased graphitized domains while enriching surface functional groups. Systematic investigations were conducted on the effects of ball-milling duration and biochar loading on rubber reinforcement performance. Results demonstrate that the biochar-reinforced vulcanizates achieved a 22% improvement in tensile strength compared to unfilled rubber. Notably, at 10 phr loading, the tensile strength of biochar-filled vulcanizates reached 98% of that achieved by CB(N330)-filled counterparts. The study further revealed that biochar incorporation effectively reduced hysteresis loss and enhanced elastic recovery in rubber composites. This work proposes a facile method to develop sustainable biochar-based reinforcing agents with significant potential for natural rubber applications. Full article

(This article belongs to the Special Issue Porous Carbon Materials: Preparation and Application)

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14 pages, 1969 KiB

Open AccessFeature PaperArticle

Improving the Long-Range Intramolecular Proton Transfer—Further Molecular Design of the Successful Molecular Switch 8-(Benzo[d]thiazol-2-yl)quinolin-7-ol (HQBT)

by Daniela Nedeltcheva-Antonova and Liudmil Antonov

Molecules 2025, 30(9), 1935; https://doi.org/10.3390/molecules30091935 (registering DOI) - 26 Apr 2025

Previously, we have described a successful molecular switch (8-(benzo[d]thiazol-2-yl)quinolin-7-ol), working on the basis of long-range proton transfer. Bearing in mind that its switching efficiency in low-polarity aprotic solvents is not sufficient, in the current communication, we investigate in detail the effect of the [...] Read more.

Previously, we have described a successful molecular switch (8-(benzo[d]thiazol-2-yl)quinolin-7-ol), working on the basis of long-range proton transfer. Bearing in mind that its switching efficiency in low-polarity aprotic solvents is not sufficient, in the current communication, we investigate in detail the effect of the substitution in the benzothiazole ring. By using the DFT approach, the ground-state stability of the tautomeric forms, involved in the switching process, is modeled with the aim of finding conditions where clean switching could be possible in variety of aprotic solvents. The results indicate that the substitution with electron-acceptor substituents could increase the switching efficiency, but the overall improvement depends on the positions and electronic effect of the particular substituent. Full article

(This article belongs to the Special Issue Quantum Chemical Calculations of Molecular Reaction Processes)

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14 pages, 586 KiB

Open AccessArticle

Cascara Kombucha: The Role of Fermentation and Particle Size in Enhancing Antioxidant and Bioactive Properties

by Bussagon Thongbai, Duljira Sukboonyasatit, Kriangsak Banlue, Sudathip Inchuen, Wanida Chuenta, Sirithon Siriamornpun and Sarinthorn Suwannarong

Molecules 2025, 30(9), 1934; https://doi.org/10.3390/molecules30091934 (registering DOI) - 26 Apr 2025

This study aims to evaluate the effects of different cascara particle sizes and variations in the kombucha fermentation process on the bioactive compounds and antioxidant properties of cascara (Coffea arabica L.) kombucha. Cascara tea (CT), cascara tea with sugar (CS), and cascara [...] Read more.

This study aims to evaluate the effects of different cascara particle sizes and variations in the kombucha fermentation process on the bioactive compounds and antioxidant properties of cascara (Coffea arabica L.) kombucha. Cascara tea (CT), cascara tea with sugar (CS), and cascara kombucha (CK) were prepared using whole, coarsely ground, and finely ground cascara. A finer particle size enhanced color intensity and improved the extraction of bioactive compounds. CK prepared with finely ground cascara demonstrated the highest total phenolic content (TPC), total flavonoid content (TFC), and ferric reducing antioxidant power (FRAP). Fermentation influenced the profile of phenolic acids, leading to a decline in most compounds, except for vanillic acid in all CK samples, which increased during fermentation. Interestingly, apigenin levels increased, while quercetin levels decreased throughout fermentation. These findings highlight the role of fermentation, sugar addition, and particle size reduction in enhancing phenolic extraction and antioxidant potential in cascara-based beverages, particularly cascara kombucha. Full article

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16 pages, 2347 KiB

Open AccessArticle

Valorization of Winemaking By-Products: White and Red Grape Seed Oils Improve Glucose Consumption and Uptake In Vitro

by Daniela Ganci, Federica Bellistrì, Manuela Mauro, Roberto Chiarelli, Francesco Longo, Serena Indelicato, Sergio Indelicato, Vito Armando Laudicina, Vincenzo Arizza, Mirella Vazzana and Claudio Luparello

Molecules 2025, 30(9), 1933; https://doi.org/10.3390/molecules30091933 (registering DOI) - 26 Apr 2025

The rising demand for alternative solutions to diabetes mellitus has prompted significant interest in the exploration of plant-derived anti-diabetic compounds, especially within a circular economy framework that seeks sustainable and profitable reuse options. In this context, red (RSGO) and white (WGSO) grape seed [...] Read more.

The rising demand for alternative solutions to diabetes mellitus has prompted significant interest in the exploration of plant-derived anti-diabetic compounds, especially within a circular economy framework that seeks sustainable and profitable reuse options. In this context, red (RSGO) and white (WGSO) grape seed oils, by-products of Sicilian vineyards, were prepared, analyzed for their fatty acid, polyphenol, carotenoid, and chlorophyll content, and evaluated for their glucose-lowering ability on HepG2 cells. Utilizing cytochemical techniques, flow cytometry, and protein blotting, we explored the effects of non-toxic oil dilutions on (i) glycogen storage, (ii) glucose consumption/uptake, (iii) GLUT-2, GLUT-4, and hepatocyte nuclear factor-1α (HNF1α) expression levels, and (iv) AMP-activated protein kinase (AMPK), insulin receptor substrate-1 (IRS-1), AKT, and PKCζ phosphorylation states, which are involved in insulin-mediated and -independent regulation of GLUT-4 membrane exposure. RGSO and WGSO, despite adopting slightly varying molecular strategies, were both proven to be effective stimulators of glucose absorption and glycogenesis. Specifically, RSGO promoted GLUT-2 and GLUT-4 up-regulation, whereas the WGSO-induced effect was associated with an increase in GLUT-4 levels alone. Moreover, the oils activated both pathways responsible for GLUT-4 translocation. Therefore, these wine-making residues have substantial potential as anti-diabetic solutions, holding promise for integration into the biomedical and food sectors. Full article

(This article belongs to the Special Issue Innovative Technologies for Functional Foods Development)

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19 pages, 2371 KiB

Open AccessArticle

Effect of Hydrothermal Dewatering on Low-Temperature Oxidation of Lignite

by Qiong Mo, Junjie Liao, Yankun Yang, Lin Gao, Liping Chang, Weiren Bao, Xianshu Dong, Yuping Fan and Guichuan Ye

Molecules 2025, 30(9), 1932; https://doi.org/10.3390/molecules30091932 (registering DOI) - 26 Apr 2025

The hydrothermal dewatering (HTD) of lignite results in noticeable variations in the low-temperature oxidation process. Consequently, this study was made on the gas release and temperature change characteristics to investigate the oxidation kinetics and mechanism of HTD coal samples. In this study, a [...] Read more.

The hydrothermal dewatering (HTD) of lignite results in noticeable variations in the low-temperature oxidation process. Consequently, this study was made on the gas release and temperature change characteristics to investigate the oxidation kinetics and mechanism of HTD coal samples. In this study, a lignite from Inner Mongolia in China was upgraded by HTD. N₂ adsorption, SEM, FT-IR, and chemical titration experiments were also carried out on raw and HTD coal samples to relate the physico-chemical structure properties with low-temperature oxidation characteristics. Results show that HTD coal samples have higher low-temperature oxidation activities and lower critical ignition temperatures compared with raw coal. According to the change in activation energy by kinetic analysis, the low-temperature oxidation process in the temperature range 35–140 °C could be divided into the stage I (oxygen adsorption stage) and stage II (accelerated oxidation stage). The correlation analysis indicates that the oxygen adsorption stage is controlled by the aliphatic and surface structures, while the accelerated oxidation stage is jointly affected by the competition of physico-chemical structures. The oxygen adsorption stage promotes the progress in accelerated oxidation stage. Full article

17 pages, 5464 KiB

Open AccessArticle

Oxidation-Triggered Formation of Diradical Cations from Paramagnetic Molecules and Their Spin Density Evolution

by Di Wang, Dan Yao, Xinyu Li, Lingli Shi, Chunyuan Wang, Jie Li, Weili Kong, Yongliang Qin and Martin Baumgarten

Molecules 2025, 30(9), 1931; https://doi.org/10.3390/molecules30091931 (registering DOI) - 26 Apr 2025

Controllable intramolecular spin-polarized flow refers to the manipulation of spin-polarized electron transport within molecules through externally applied stimuli, thereby modulating their intramolecular spin characteristics and magnetic properties. In this work, we designed and synthesized four paramagnetic molecules, PDTN-NN, PDTN-IN, PO-NN, and PO-IN, by [...] Read more.

Controllable intramolecular spin-polarized flow refers to the manipulation of spin-polarized electron transport within molecules through externally applied stimuli, thereby modulating their intramolecular spin characteristics and magnetic properties. In this work, we designed and synthesized four paramagnetic molecules, PDTN-NN, PDTN-IN, PO-NN, and PO-IN, by introducing nitronyl nitroxide (NN) and iminonitroxide (IN) radicals into phenothiazine and phenoxazine frameworks. Remarkably, we successfully generated the corresponding radical-substituted radical cations (diradical cations) and controlled their spin density distributions (SDDs) through redox stimuli. UV-Vis absorption spectroscopy, cyclic voltammetry (CV), electron paramagnetic resonance (EPR), and density functional theory (DFT) were employed to confirm the formation of diradical cations during the redox processes. Furthermore, EPR spectroscopy and DFT calculations were also employed to provide clear evidence of intramolecular magnetic coupling in the diradical cations. Full article

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13 pages, 1592 KiB

Open AccessArticle

SPE-HPLC-DAD Dosage of Seven Neonicotinoids in Green Coffee

by Serenella Seccia, Stefania Albrizio and Irene Dini

Molecules 2025, 30(9), 1930; https://doi.org/10.3390/molecules30091930 (registering DOI) - 26 Apr 2025

Green coffee is essential in many tropical economies. Its cultivation often necessitates using pesticides that can leave behind residues harmful to human health. To ensure consumer safety, the European Community has set strict maximum residue limits (ranging from 0.01 to 1.0 mg/kg) for [...] Read more.

Green coffee is essential in many tropical economies. Its cultivation often necessitates using pesticides that can leave behind residues harmful to human health. To ensure consumer safety, the European Community has set strict maximum residue limits (ranging from 0.01 to 1.0 mg/kg) for pesticides in green coffee sold within Europe. However, the lack of official testing methods for neonicotinoids (NEOs) is a problem, as laboratories must spend resources and time developing and validating suitable analytical methods. This study developed and validated a method for the simultaneous analysis of seven NEOs frequently used in coffee cultivation: acetamiprid, clothianidin, dinotefuran, imidacloprid, nitenpyram, thiacloprid, and thiamethoxam. The proposed methodology uses Strata^®-X PRO cartridges (solid-phase extraction) to remove interfering compounds present in the food matrix and high-performance liquid chromatography (HPLC), equipped with a diode array detector (DAD), to determine NEOs. The accuracy profile strategy validated the method’s suitability for the intended application. NEO recovery rates above 97%; negligible matrix effects (>93%); the linearity of the quantification method (R² values above 0.99); relative biases and standard deviations below 5% and 6%, respectively; and an expected error rate less than 8% allowed to consider the method reliable for the intended objectives. Because of its low ecological impact and simple execution, this method can be used in routine analyses. Full article

(This article belongs to the Special Issue New Achievements and Challenges in Food Chemistry)

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19 pages, 21281 KiB

Open AccessReview

MXene Surface Architectonics: Bridging Molecular Design to Multifunctional Applications

by Wenxuan Huang, Jiale Wang, Wei Lai and Mengdi Guo

Molecules 2025, 30(9), 1929; https://doi.org/10.3390/molecules30091929 (registering DOI) - 26 Apr 2025

This review delves into the surface modification of MXenes, underscoring its pivotal role in improving their diverse physicochemical properties, including tailor MXenes’ electrical conductivity, mechanical strength, and wettability. It outlines various surface modification strategies and principles, highlighting their contributions to performance enhancements across [...] Read more.

This review delves into the surface modification of MXenes, underscoring its pivotal role in improving their diverse physicochemical properties, including tailor MXenes’ electrical conductivity, mechanical strength, and wettability. It outlines various surface modification strategies and principles, highlighting their contributions to performance enhancements across diverse applications, including energy storage and conversion, materials mechanics, electronic devices, biomedical sciences, environmental monitoring, and fire-resistant materials. While significant advancements have been made, the review also identifies challenges and future research directions, emphasizing the continued development of innovative materials, methods, and applications to further expand MXenes’ utility and potential. Full article

(This article belongs to the Section Materials Chemistry)

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16 pages, 2628 KiB

Open AccessArticle

Valorization of Beetroot Waste via Subcritical Water Extraction for Developing Active Food Packaging Materials

by Márcia Correa de Carvalho, Pedro A. V. Freitas, Rosa J. Jagus, María V. Agüero and Amparo Chiralt

Molecules 2025, 30(9), 1928; https://doi.org/10.3390/molecules30091928 (registering DOI) - 26 Apr 2025

Obtaining active extracts from beet root leaves and stems (BLS) is an alternative for the valorization of this agricultural waste. Subcritical water extraction (SWE) at 150 °C and 170 °C has been used to obtain these extracts, which were incorporated (6% wt.) into [...] Read more.

Obtaining active extracts from beet root leaves and stems (BLS) is an alternative for the valorization of this agricultural waste. Subcritical water extraction (SWE) at 150 °C and 170 °C has been used to obtain these extracts, which were incorporated (6% wt.) into polymer matrices to produce antioxidant films of thermoplastic starch (TPS) and polylactic acid (PLA) for the preservation of sunflower oil. A high extraction yield (67–60% solubilized solids) was achieved, and the extracts contained high levels of total phenols (51–73 mg GAE·g⁻¹ extract) and betalains and great radical scavenging capacity (EC₅₀: 30–22 mg mg⁻¹ DPPH). The highest temperature promoted the extract’s phenolic richness and antioxidant capacity. The TPS and PLA films containing extracts exhibited color and UV-light blocking effects. The extracts reduced the oxygen permeability (OP) and water vapor permeability of PLA films while promoting those of the TPS films. The capacity of the films to preserve sunflower oil from oxidation was mainly controlled by the OP values of the films, which were very high in TPS films with low OP values. However, in the PLA films (which were more permeable to oxygen), the antioxidant extracts provided significant protection against sunflower oil oxidation. Full article

(This article belongs to the Special Issue Waste and By-Products from Agricultural Production for Innovative Health Applications, Second Edition)

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