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.
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 (Organic Chemistry)
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.
Testimonials: See what our editors and authors say about Molecules.
Companion journal: Foundations.
Journal Cluster of Chemical Reactions and Catalysis: Catalysts, Chemistry, Electrochem, Inorganics, Molecules, Organics, Oxygen, Photochem, Reactions, Sustainable Chemistry.

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

Imprint Information Journal Flyer Open Access ISSN: 1420-3049

Latest Articles

20 pages, 23356 KiB

Open AccessArticle

Counterion-Mediated Assembly of Fluorocarbon–Hydrocarbon Surfactant Mixtures at the Air–Liquid Interface: A Molecular Dynamics Study

by Xiaolong Quan, Tong Tong, Tao Li, Dawei Han, Baolong Cui, Jing Xiong, Zekai Cui, Hao Guo, Jinqing Jiao and Yuechang Wei

Molecules 2025, 30(12), 2592; https://doi.org/10.3390/molecules30122592 (registering DOI) - 14 Jun 2025

Abstract

This study employs molecular dynamics simulations to investigate counterion effects (Li⁺, Na⁺, K⁺) on the interfacial aggregation of mixed short-chain fluorocarbon, Perfluorohexanoic acid (PFH_XA), and Sodium dodecyl sulfate (SDS) surfactants. Motivated by the need for greener surfactant alternatives and a fundamental understanding of molecular interactions governing their behavior, we demonstrate that counterion hydration radius critically modulates system organization. K⁺ ions induce superior monolayer condensation and interfacial performance compared to Li⁺ and Na⁺ counterparts, as evidenced by threefold analysis: (1) RMSD/MSD-confirmed equilibrium attainment ensures data reliability; (2) 1D/2D density profiles and surface tension measurements reveal K⁺-enhanced packing density (lower solvent-accessible surface area versus Na⁺ and Li⁺ systems); (3) Electrostatic potential analysis identifies synergistic complementarity between SDS’s hydrophobic stabilization via dodecyl chain interactions and PFH_XA’s charge uniformity, optimizing molecular-level charge screening. Radial distribution function analysis demonstrates K⁺’s stronger affinity for SDS head groups, with preferential sulfate coordination reducing surfactant-water hydration interactions. This behavior correlates with hydrogen-bond population reduction, attributed to SDS groups functioning as multidentate ligands—their tetrahedral oxygen arrangement facilitates cooperative hydrogen-bond networks, while counterion-specific charge screening competitively modulates bond formation. The resultant interfacial restructuring enables ordered molecular arrangements with lower system curvature than those observed in Li⁺ and Na⁺-containing systems. These findings elucidate counterion-mediated interfacial modulation mechanisms and establish K⁺ as an optimal candidate for enhancing PFH_XA/SDS mixture performance through hydration-radius screening. The work provides molecular-level guidelines for designing eco-friendly surfactant systems with tailored interfacial properties. Full article

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16 pages, 1759 KiB

Open AccessArticle

Impact of O-H···π Hydrogen Bond on IR and NMR Parameters of Cannabidiol: Theoretical and Experimental Study

by Aneta Buczek, Kacper Rzepiela, Teobald Kupka and Małgorzata A. Broda

Molecules 2025, 30(12), 2591; https://doi.org/10.3390/molecules30122591 (registering DOI) - 14 Jun 2025

Abstract

This study investigates the influence of weak hydrogen bonds on the conformational properties and spectral characteristics of cannabidiol (CBD). Using a combination of FTIR and NMR spectroscopy, we analyze the effects of intramolecular hydrogen bonding, particularly the O-H∙∙∙π interactions, on the molecular behavior of CBD in chloroform solution. FTIR spectra reveal distinct ν_s(O-H) stretching bands at 3603 cm⁻¹ and 3425 cm⁻¹, corresponding to free and hydrogen-bonded -OH groups, respectively, with experimental results aligning closely with computational data for CBD conformers. Notably, conformer 1a predominates in solution, with weaker hydrogen bonding observed for the -OH(B) group compared to -OH(A). Additionally, the formation of -OH∙∙∙π hydrogen bonds affects key vibrational bands in the 1700–1300 cm⁻¹ region. NMR analysis shows significant shifts in proton and carbon signals, emphasizing the influence of hydrogen bonding on CBD’s electronic environment. The observed changes in coupling constants, although subtle, further highlight the impact of these interactions on spin–spin coupling. Overall, these findings provide deeper insights into the structural and electronic factors governing CBD’s behavior in solution, offering a basis for future studies on hydrogen bonding in biomolecules and their pharmacological implications. Full article

17 pages, 982 KiB

Open AccessArticle

The Influence of pH on the Catalytic Capacity of Levodopa in the Electroreduction Processes of Zn²⁺ Ions

by Jolanta Nieszporek and Tomasz Pańczyk

Molecules 2025, 30(12), 2590; https://doi.org/10.3390/molecules30122590 - 13 Jun 2025

Abstract

The aim of the study was to investigate the influence of L-DOPA—the gold standard in the treatment of Parkinson’s disease symptoms—on the electroreduction kinetics of Zn²⁺ ions. It was demonstrated that this effect depends not only on the concentration of the drug but also on the environment in which the process takes place. In the experimental part, cyclic voltammetry (CV), square wave voltammetry (SWV), direct current polarography (DC), and electrochemical impedance spectroscopy (EIS) were used. Based on the obtained results, it was determined that the analyzed electrode reaction, both in the absence and presence of L-DOPA, proceeded in two steps. The kinetic parameters of Zn²⁺ ion electroreduction indicated its quasi-reversible nature in solutions with both pH = 2.0 and pH = 6.0. The presence of the drug in the lower pH solution resulted in a slight slowing down of the electrode process, whereas in the pH = 6.0 solution, it led to a significant acceleration. In both low and high pH solutions, the first step was slower and determined the rate of the entire electrode process. Full article

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10 pages, 1716 KiB

Open AccessArticle

1,1′-(Diazene-1,2-diyl)bis(4-nitro-1H-1,2,3-triazole-5-carboxamide): An N8-Type Energetic Compound with Enhanced Molecular Stability

by Moxin Sun, Wenjie Xie, Qi Lai, Gang Zhao, Ping Yin and Siping Pang

Molecules 2025, 30(12), 2589; https://doi.org/10.3390/molecules30122589 - 13 Jun 2025

Abstract

The safety concerns associated with sensitivity issues regarding long nitrogen chain-based energetic compounds, especially for eight or more catenated nitrogen atoms in backbones, need to be resolved. Incorporating specific functional groups represents a key approach for enhancing stability in organic energetic materials. This study reports the synthesis of 1,1′-(diazene-1,2-diyl)bis(4-nitro-1H-1,2,3-triazole-5-carboxamide) (S8), an N8-chain compound featuring strategically placed amide groups. Employing THA(O-tosylhydroxylamine) and KMnO₄, 1,1′-(diazene-1,2-diyl)bis(4-nitro-1H-1,2,3-triazole-5-carboxamide) (S8) was synthesized and underwent N-amination and oxidative azo coupling. Comprehensive characterization, including X-ray diffraction, mechanical sensitivity testing, and theoretical analysis, alongside comparative studies with known N8 compounds, revealed that S8 exhibits unprecedented stability within its class. Among reported N8-catenated nitrogen chain compounds, attributed to the incorporation of the amide functionality, S8 demonstrates the highest impact sensitivity (IS = 10 J) and friction sensitivity (FS = 40 N) while maintaining excellent detonation performance (D = 8317 ms⁻¹, P = 28.27 GPa). This work highlights the amide group as a critical structural part for achieving high stability in sensitive long-nitrogen-chain energetic materials without compromising performance. Full article

(This article belongs to the Special Issue Molecular Design and Synthesis of Novel Energetic Compounds)

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25 pages, 640 KiB

Open AccessArticle

Construction of 1,2,3-Triazole-Embedded Polyheterocyclic Compounds via CuAAC and C–H Activation Strategies

by Antonia Iazzetti, Dario Allevi, Giancarlo Fabrizi, Yuri Gazzilli, Antonella Goggiamani, Federico Marrone, Francesco Stipa, Karim Ullah and Roberta Zoppoli

Molecules 2025, 30(12), 2588; https://doi.org/10.3390/molecules30122588 - 13 Jun 2025

Abstract

Over the past two decades, the copper(I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition (CuAAC), commonly known as click chemistry, and C-H bond activation have gained significant attention and have emerged as key synthetic methodologies. In our efforts to synthesize fused nitrogen-containing heterocycles, we developed a palladium-catalyzed protocol for the synthesis of functionalized 7,10-dihydropyrrolo[3,2,1-ij][1,2,3]triazolo[4,5-c]quinolines and 5,8-dihydrobenzo[3,4][1,2,3]triazolo[4′,5′:5,6]azepino[1,2-a]indoles from suitable bromo-substituted N-propargyl-indoles. The reaction conditions demonstrate broad functional group compatibility including halogen, alkoxyl, cyano, ketone, and ester, affording the target compounds in good to high yields. Full article

13 pages, 2405 KiB

Open AccessArticle

A Closed-Loop Process for Rapid and Selective Lithium Extraction and Resynthesis from Spent LiFePO₄ Batteries

by Ruijing Liu, Yuxiao Liu, Jianjiang Li, Yuanlin Chen, Yule Zhu, Kunzheng Zhang, Shuxian Zhao, Liang Du, Xiaoyi Zhu and Lei Zhang

Molecules 2025, 30(12), 2587; https://doi.org/10.3390/molecules30122587 - 13 Jun 2025

Abstract

The rapid growth of lithium iron phosphate (LiFePO₄, LFP)-based lithium-ion batteries in energy storage raises urgent challenges for resource recovery and environmental protection. In this study, we propose a novel method for rapid and selective lithium extraction and the resynthesis of cathodes from spent LFP batteries, aiming to achieve an economically feasible and efficient recycling process. In this process, a selective leaching H₂SO₄-H₂O₂ system is employed to rapidly and selectively extract lithium, achieving a leaching efficiency of 98.72% within just 10 min. Through an exploration of the precipitation conditions of the lithium-containing solution, high-purity Li₂CO₃ is successfully obtained. The recovered FePO₄ and Li₂CO₃ are then used to resynthesize LFP cathode materials through a carbon-thermal reduction method. A preliminary economic analysis reveals that the disposal cost of spent LFP batteries is approximately USD 2.63 per kilogram, while the value of regenerated LFP reaches USD 4.46, highlighting the economic advantages of this process. Furthermore, with an acid-to-lithium molar ratio of only 0.57—just slightly above the stoichiometric 0.5—the process requires minimal acid usage, offering clear environmental benefits. Overall, this work presents a green, efficient, and economically viable strategy for recycling spent LFP batteries, showcasing strong potential for industrial application and contributing significantly to the development of a circular lithium battery economy. Full article

(This article belongs to the Section Electrochemistry)

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24 pages, 1731 KiB

Open AccessArticle

Hyperspectral Imaging Study of Wheat Grains Infected with Several Fusarium Fungal Species and Their Identification with PCA-Based Approach

by Anastasia Povolotckaia, Dmitrii Pankin, Mikhail Gareev, Dmitrii Serebrjakov, Anatoliy Gulyaev, Evgenii Borisov, Andrey Boyko, Sergey Borzenko, Sergey Belousov, Oleg Noy and Maxim Moskovskiy

Molecules 2025, 30(12), 2586; https://doi.org/10.3390/molecules30122586 - 13 Jun 2025

Abstract

Wheat is an important agricultural crop grown under various conditions on five continents. The ability to promptly detect and defeat fungal diseases has a significant impact on the volume of the obtained harvest. One of the most significant threats to human and domestic animal health is metabolites produced by Fusarium genus fungi. In this regard, this work is devoted to the possibility of the rapid differentiation between healthy grains and grains simultaneously infected with several species of Fusarium genus fungi (Fusarium graminearum Schwabe FG-30, Fusarium poae Kr-20-14, Fusarium roseum (sambucinum) St-20-3) for practical reasons. An approach based on obtaining hyperspectral data with their subsequent processing using the principal component analysis (PCA) method and determining statistically important spectral regions sensitive for grain infection at different stages (5 and 40 days) was proposed. The effects of the grain orientation and data dimensionality on the classification result were studied. For further practical application in devices for the rapid identification of wheat grains infected with Fusarium, a method based on the use of reflection at wavelengths of 400, 451, 708, 783, 801, and 863 nm, together with normalization [0, 1] and the subsequent projection of spectral data onto the first three principal components (PCs), was proposed, regardless of the grain orientation. Full article

(This article belongs to the Section Food Chemistry)

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25 pages, 6878 KiB

Open AccessArticle

Multifunctional Evaluation of Graphene Oxide–Sulfonamide Nanoconjugates: Antimicrobial, Antibiofilm, Cytocompatibility and Xenobiotic Metabolism Gene Expression Insight

by Irina Zarafu, Irina Mușat, Carmen Limban, Diana C. Nuță, Ioana Daniela Dulama, Cristiana Radulescu, Raluca Maria Stirbescu, Arnaud Tatibouet, Carmen M. Chifiriuc, Luminita Marutescu, Marcela Popa, Laura D. Dragu, Elena Radu, Ioana Nicolau, Coralia Bleotu and Petre Ionita

Molecules 2025, 30(12), 2585; https://doi.org/10.3390/molecules30122585 - 13 Jun 2025

Abstract

The clinical utility of sulfonamide antibiotics is increasingly challenged by antimicrobial resistance and pharmacokinetic limitations. In this study, we synthesized five graphene oxide–sulfonamide nanoconjugates (GO–S1 to GO–S5) via covalent functionalization, comprehensively characterized them by IR, Raman, SEM, EDS, etc., and evaluated their antimicrobial, antibiofilm, cytotoxic, apoptotic, hemolytic and gene expression-modulating effects. While the free sulfonamides (S1–S5) exhibited superior antimicrobial activity in planktonic cultures (MICs as low as 19 μg/mL), their GO-functionalized counterparts demonstrated enhanced antibiofilm efficacy, particularly against Pseudomonas aeruginosa (MBIC: 78–312 μg/mL). Cytotoxicity studies using CellTiter assays and Incucyte live-cell imaging revealed low toxicity for all compounds below 250 μg/mL. Morphological and gene expression analyses indicated mild pro-apoptotic effects, predominantly via caspase-9 and caspase-7 activation, with minimal caspase-3 involvement. Hemolysis assays confirmed the improved blood compatibility of GO–Sx conjugates compared to GO alone. Furthermore, qRT-PCR analysis showed that GO–Sx modulated the expression of key xenobiotic metabolism genes (CYPs and NATs), highlighting potential pharmacokinetic implications. Among all tested formulations, GOS3, GOS4 and GOS5 emerged as the most promising candidates, balancing low cytotoxicity, high hemocompatibility and strong antibiofilm activity. These findings support the use of graphene oxide nanocarriers to enhance the therapeutic potential of sulfonamides, particularly in the context of biofilm-associated infections. Full article

(This article belongs to the Section Nanochemistry)

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20 pages, 883 KiB

Open AccessArticle

Photoexcited Palladium Complex-Catalyzed Isocyanide Insertion into Inactivated Alkyl Iodides

by Andrea Messina, Filippo Monticelli, Tiziano Miroglio, Anna Gagliardi, Igor Viviani, Luca Banfi, Renata Riva, Lisa Moni, Andrea Basso and Chiara Lambruschini

Molecules 2025, 30(12), 2584; https://doi.org/10.3390/molecules30122584 - 13 Jun 2025

Abstract

Isocyanides insertions represent an important transformation in the palladium-catalyzed reactions landscape. However, one of their most significant limitations is in the use of inactivated alkyl electrophiles. Palladium photocatalysis has been proven as a solid tool for the generation of alkyl radicals from alkyl halides, which may engage in subsequent transformations with a variety of reaction partners, closing the catalytic cycle. Herein, we report the mild three-component isocyanide insertions into inactivated alkyl iodides mediated by the catalytic activity of a photoexcited palladium complex. We investigated the scope of the reaction obtaining differently substituted secondary amides in good to high yields. We also investigated the mechanism, hypothesizing a key role of 4-(N,N-dimethylamino)pyridine in the outcome of the reaction. Full article

(This article belongs to the Special Issue Feature Papers in Photochemistry and Photocatalysis—2nd Edition)

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24 pages, 6135 KiB

Open AccessArticle

Development of Compounded Surfactant Foam and Its Application in Emergency Control of Piping in Dikes

by Jiakun Gong, Zuopeng Pang, Yuan Wang, Jie Ren, Tian Qi and Adam Bezuijen

Molecules 2025, 30(12), 2583; https://doi.org/10.3390/molecules30122583 - 13 Jun 2025

Abstract

Piping is a severe threat to dikes, which can lead to dike failure, and cause significant economic and human casualties. However, conventional measures necessitate substantial labor and material resources. A novel foam-based method for the rapid mitigation of piping was proposed to enhance piping emergency control efficiency, which demonstrates significant application potential. This study aims to develop a novel foam formulation and evaluate its performance in controlling piping in dikes. Through a combination of foam static-property characterization experiment and foam plugging capacity assessment experiment, a compounded anionic–cationic surfactant composed of sodium dodecyl sulfate (SDS) and cetyltrimethylammonium bromide (CTAB) is optimized. The formulation, at a 9:1 mass ratio and 1.5% total concentration, exhibits superior foam stability and plugging performance. An experiment on the ability of the foam to restrain piping demonstrated that, compared to single-component SDS foam, the compounded SDS-CTAB foam increased the critical hydraulic gradient for piping from 2.35 to 2.70, a 15% improvement. It also reduces the extent of piping channel development under equivalent hydraulic conditions. The foam storage area exhibits enhanced scour resistance and better preservation under prolonged water flow. Mechanistically, the SDS-CTAB foam benefits from synergistic hydrophobic interactions, electrostatic attraction, and hydrogen bonding between surfactant molecules, which enhance foam stability. Full article

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15 pages, 3734 KiB

Open AccessArticle

Chemical Fate of Ascorbic Acid in Wheat Flour Extract: Impact of Dissolved Molecular Oxygen (O₂), Metal Ions, Wheat Endogenous Enzymes and Glutathione (GSH)

by Alice S. Beghin, Sambhu Radhakrishnan, Nand Ooms, C. Vinod Chandran, Karel Duerinckx, Bram Pareyt, Kristof Brijs, Jan A. Delcour and Eric Breynaert

Molecules 2025, 30(12), 2582; https://doi.org/10.3390/molecules30122582 - 13 Jun 2025

Abstract

Ascorbic acid (AH₂) is a commonly used additive in food products. In wheat breadmaking, it is, for example, added to flour for its dough strengthening and bread volume-enhancing effects. While these bread property-enhancing effects are well known, the final chemical fate of AH₂ in breadmaking applications remains nearly undocumented. This study tries to shed light on the chemical fate of AH₂ in wheat breadmaking by investigating the chemical and enzymatic conversion of AH₂ and its reaction products using ¹³C NMR spectroscopy in combination with AH₂ labelled with ¹³C on the C₃ carbon. Following the chemical conversion of AH₂ as function of time, in ultra-pure water, tap water, and wheat flour extracts, in the presence and absence of dissolved O₂ and glutathione (GSH), the specific impact of the presence of trace metal ions, dissolved oxygen and endogenous GSH on the oxidation of AH₂ could be elucidated. Full article

(This article belongs to the Special Issue Feature Papers in Food Chemistry—3rd Edition)

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15 pages, 1190 KiB

Open AccessArticle

Physicochemical Characteristics of Phospholipid Vesicles for Spirulina-Based Dietary Supplement Delivery

by Massimo Milia, Ines Castangia, Francesco Corrias, Matteo Aroffu, Mattia Casula, Maria Letizia Manca, Maria Manconi, Hamza Bouakline and Alberto Angioni

Molecules 2025, 30(12), 2581; https://doi.org/10.3390/molecules30122581 - 13 Jun 2025

Abstract

Spirulina (Arthrospira platensis) is a microalga widely used as a dietary supplement in sports nutrition and in treating metabolic diseases such as diabetes, obesity and metabolic syndrome. Spirulina’s cell structure limits digestibility and reduces the availability of bioactive compounds. The extraction processes, coupled with encapsulation, can enhance the bioavailability of nutritional and antioxidant compounds, protecting them from degradation, preserving their functional activity, and supporting controlled release. The physicochemical properties of liposomes (Lps), bilosomes (Bls), and gelatin-enriched bilosomes (G-Bls) with incorporated Spirulina extracts were investigated. The delivery systems exhibited small particle size (101.8 ± 0.5 to 129.7 ± 1.2 nm), homogeneous distribution (polydispersity index (PDI) 0.17 ± 6.67 to 0.33 ± 9.06), negative surface charges (−31.9 ± 5.2 to 31.1 ± 6.4 mV), and high entrapment efficiency (>80%). G-Bls demonstrated effective retention of the extract, with a low release rate at pH 1.2 (41.8% ± 6.1) and controlled release at pH 7.0 (52.5% ± 3.0). Biocompatibility studies on Caco-2 cells showed that G-Bls maintained high cell viability at 200 μg·mL⁻¹ (87.89% ± 10.35) and significantly mitigated H₂O₂-induced oxidative stress at 20 and 200 μg·mL⁻¹, increasing cell viability by 23.47% and 19.28%. G-Bls are a promising delivery system for enhancing the stability, bioavailability, and protective effects of Spirulina extracts, supporting their potential application in dietary supplements aimed at promoting sports performance and recovery, mitigating exercise-induced oxidative stress, and managing metabolic disorders. Full article

(This article belongs to the Special Issue Physicochemical Properties of Innovative Food Products During Processing)

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13 pages, 412 KiB

Open AccessArticle

Anti-Thrombotic Activity of 3-Deoxysappanchalcone via Inhibiting Platelet Aggregation and Thrombin (FIIa)/Activated Factor X (FXa) Activity

by Gyuri Han, Jinhee Lee and Jong-Sup Bae

Molecules 2025, 30(12), 2580; https://doi.org/10.3390/molecules30122580 - 13 Jun 2025

Abstract

Naturally occurring plant-based compounds are increasingly being explored for their therapeutic potential in treating a wide range of conditions, particularly those related to vascular health. The compound 3-deoxysappanchalcone (3-DSC), derived from Caesalpinia sappan L., has been proven to exhibit anti-inflammatory, anti-influenza, and anti-allergic properties, though its role in thrombosis and haemostasis remains unexplored. This study aimed to evaluate the anti-thrombotic potential of 3-DSC in both in vitro and in vivo models. The anticoagulant activities of 3-DSC were assessed using activated partial thromboplastin time (aPTT), prothrombin time (PT), and thrombin (FIIa) and activated factor X (FXa) activity assays, as well as fibrin polymerization and platelet aggregation tests. Its effects on plasminogen activator inhibitor type 1 (PAI-1) and tissue-type plasminogen activator (t-PA) expression were evaluated in TNF-α-stimulated human umbilical vein endothelial cells (HUVECs). The results demonstrated that 3-DSC extended aPTT and PT, suppressed thrombin and FXa activities, reduced their production in HUVECs, inhibited thrombin-induced fibrin polymerization and platelet aggregation, and exerted anticoagulant effects in mice. Furthermore, 3-DSC significantly decreased the PAI-1 to t-PA ratio. These findings suggest that 3-DSC possesses potent anti-thrombotic properties by modulating coagulation pathways and fibrinolysis. Its therapeutic potential warrants further investigation for the development of novel anticoagulant agents. Full article

(This article belongs to the Special Issue Anti-Inflammatory Natural Compounds)

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1 pages, 129 KiB

Open AccessCorrection

Correction: Chavda et al. Peptide-Drug Conjugates: A New Hope for Cancer Management. Molecules 2022, 27, 7232

by Vivek P. Chavda, Hetvi K. Solanki, Majid Davidson, Vasso Apostolopoulos and Joanna Bojarska

Molecules 2025, 30(12), 2579; https://doi.org/10.3390/molecules30122579 - 13 Jun 2025

Abstract

In the original publication cited above [...] Full article

21 pages, 3888 KiB

Open AccessArticle

CO₂-Rich Industrial Waste Gas as a Storage-Enhanced Gas: Experimental Study on Changes in Pore Structure and Methane Adsorption in Coal and Shale

by Hanxin Jiu, Dexiang Li, Gongming Xin, Yufan Zhang, Huaxue Yan and Tuo Zhou

Molecules 2025, 30(12), 2578; https://doi.org/10.3390/molecules30122578 - 13 Jun 2025

Abstract

A technology that directly injects CO₂-rich industrial waste gas (CO₂-rich IWG) into underground spaces for unconventional natural gas extraction and waste gas storage has received increasing attention. The pore characteristics of coal and shale in a coal-bearing rock series before and after CO₂-rich IWG treatment are closely related to gas recovery and storage. In this study, three coals ranging from low to high rank and one shale sample were collected. The samples were treated with CO₂-rich IWG using a high-precision geochemical reactor. The changes in the pore volume (PV), specific surface area (SSA), and pore size distribution of micropores, mesopores, and macropores were analyzed. The correlations between the Langmuir volume and the PV and SSA of the micropores and mesopores were analyzed. It was confirmed that for micropores, SSA was the dominant factor influencing adsorption capacity. The effectively interconnected pore volume was calculated using macropores to characterize changes in the sample’s connectivity. It was found that the PV and SSA of the micropores in the coal samples increased with increasing coal rank. The CO₂-rich IWG treatment increased the PV and SSA of the micropores in all of the samples. In addition, for mesopores and macropores, the treatment reduced the SSA in the coal samples but enhanced it in the shale. The results of this study improve the understanding of the mechanisms of the CO₂-rich IWG treatment method and emphasize its potential in waste gas storage and natural gas extraction. Full article

(This article belongs to the Special Issue Advances in the Recycling of Industrial Waste: Critical Minerals in the Clean Energy Transition)

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22 pages, 3175 KiB

Open AccessFeature PaperArticle

Understanding the Light-Driven Enhancement of CO₂ Hydrogenation over Ru/TiO₂ Catalysts

by Yibin Bu, Kasper Wenderich, Nathália Tavares Costa, Kees-Jan C. J. Weststrate, Annemarie Huijser and Guido Mul

Molecules 2025, 30(12), 2577; https://doi.org/10.3390/molecules30122577 - 13 Jun 2025

Abstract

Ru/TiO₂ catalysts are well known for their high activity in the hydrogenation of CO₂ to CH₄ (the Sabatier reaction). This activity is commonly attributed to strong metal–support interactions (SMSIs), associated with reducible oxide layers partly covering the Ru-metal particles. Moreover, isothermal rates of formation of CH₄ can be significantly enhanced by the exposure of Ru/TiO₂ to light of UV/visible wavelengths, even at relatively low intensities. In this study, we confirm the significant enhancement in the rate of formation of methane in the conversion of CO₂, e.g., at 200 °C from ~1.2 mol g_Ru⁻¹·h⁻¹ to ~1.8 mol g_Ru⁻¹·h⁻¹ by UV/Vis illumination of a hydrogen-treated Ru/TiO_x catalyst. The activation energy does not change upon illumination—the rate enhancement coincides with a temperature increase of approximately 10 °C in steady state (flow) conditions. In-situ DRIFT experiments, performed in batch mode, demonstrate that the Ru–CO absorption frequency is shifted and the intensity reduced by combined UV/Vis illumination in the temperature range of 200–350 °C, which is more significant than can be explained by temperature enhancement alone. Moreover, exposing the catalyst to either UV (predominantly exciting TiO₂) or visible illumination (exclusively exciting Ru) at small intensities leads to very similar effects on Ru–CO IR intensities, formed in situ by exposure to CO₂. This further confirms that the temperature increase is likely not the only explanation for the enhancement in the reaction rates. Rather, as corroborated by photophysical studies reported in the literature, we propose that illumination induces changes in the electron density of Ru partly covered by a thin layer of TiO_x, lowering the CO coverage, and thus enhancing the methane formation rate upon illumination. Full article

(This article belongs to the Special Issue Metallic Nanoclusters and Their Interaction with Light)

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16 pages, 1363 KiB

Open AccessArticle

New Steroids Obtained from Ailanthus altissima Leaves Inhibit the Invasive Bacteria Xanthomonas oryzae pv. oryzae and Pseudomonas syringae pv. maculicola

by Yuhong Yang, Yue Wu, Zhengyi Gao, Zhixiang Liu, Juan Hua and Shihong Luo

Molecules 2025, 30(12), 2576; https://doi.org/10.3390/molecules30122576 - 13 Jun 2025

Abstract

Invasive bacteria have caused tremendous losses to global ecosystems and agricultural production, yet effective control measures remain elusive. Plant specialized metabolites are being investigated as an important source of antimicrobial active substances. And Ailanthus altissima is an abundant tree widespread throughout Northeast China. In this study, we identified 21 compounds from A. altissima leaves, including steroids, terpenes, phenolics, and coumarins. Two new steroidal compounds, ailanstigol A (1) and ailanstigol B (2), and one new coumarin (2′R,3′R)-7-(2′,3′,6′-trihydroxy-3′-methylhexyloxy)-6,8-dimethoxycoumarin (3) were isolated. Antibacterial screening revealed that compounds 1 and 2 exhibited inhibitory activity against two invasive bacteria, Xanthomonas oryzae pv. oryzae PXO 71A and PXO 86A and Pseudomonas syringae pv. maculicola ES4326. Further mechanistic screening unveiled that the steroidal compounds 1 and 2 may inhibit bacterial growth and reproduction by reducing cell viability, disrupting the cell membrane and increasing protein leakage, and inhibiting biofilm formation. In summary, our results enriched the known chemical diversity of A. altissima and provided a foundation for investigating the mechanisms by which steroidal compounds inhibit invasive bacterial growth. Full article

(This article belongs to the Section Photochemistry)

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19 pages, 2520 KiB

Open AccessArticle

Synthesis, Antibacterial Evaluation and Molecular Modeling of Novel Chalcone Derivatives Incorporating the Diphenyl Ether Moiety

by Shiyuan Li and Hong Jin

Molecules 2025, 30(12), 2575; https://doi.org/10.3390/molecules30122575 - 13 Jun 2025

Abstract

Twenty-one novel chalcone derivatives, 5a-5u, incorporating a diphenyl ether moiety, were designed, prepared, and subsequently characterized using NMR and HR-MS and FR-IR techniques. Antibacterial evaluation of the target compounds was carried out against Staphylococcus aureus, Escherichia coli, Salmonella, and Pseudomonas aeruginosa. The in vitro results demonstrated that most compounds exhibited considerable potency in inhibiting bacterial growth, with MIC values ranging from 25.23 to 83.50 μM for S. aureus, 27.53 to 76.25 μM for E. coli, 29.73 to 71.73 μM for Salmonella, and 27.53 to 71.73 μM for P. aeruginosa. Notably, all synthesized compounds exhibited superior antibacterial activity compared to the lead chalcone. In particular, compound 5u, which features two diphenyl ether moieties, displayed outstanding antibacterial performance, with MIC values of 25.23 μM for S. aureus and 33.63 μM for E. coli, Salmonella, and P. aeruginosa. Moreover, compound 5u outperformed both ciprofloxacin and gentamicin against Salmonella and P. aeruginosa, and time-kill curve assays further revealed that concentrations of compound 5u at or above 33.63 μM provided potent and sustained inhibition of both Salmonella and P. aeruginosa. Additionally, molecular modeling of the P. aeruginosa LpxC-compound 5u complex suggested that compound 5u could strongly bind to and interact with the binding site of the LpxC. Based on these findings, compound 5u represents a promising lead for future antimicrobial development. Full article

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3 pages, 2243 KiB

Open AccessCorrection

Correction: Wang et al. Anti-Metabolic Syndrome Effects of Fucoidan from Fucus vesiculosus via Reactive Oxygen Species-Mediated Regulation of JNK, Akt, and AMPK Signaling. Molecules 2019, 24, 3319

by Xueliang Wang, Xindi Shan, Yunlou Dun, Chao Cai, Jiejie Hao, Guoyun Li, Kaiyun Cui and Guangli Yu

Molecules 2025, 30(12), 2574; https://doi.org/10.3390/molecules30122574 - 13 Jun 2025

Abstract

In the original publication [...] Full article

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14 pages, 2197 KiB

Open AccessArticle

Bulky Ligand-Induced Hindrance in Photocatalytic CO₂ Reduction over Various Tris(bipyridine)cobalt(II) Chloride Complexes

by Jinliang Lin, Rongying Liao, Li Li, Shuli Yao, Shengkai Li, Yun Zheng and Fei Fei

Molecules 2025, 30(12), 2573; https://doi.org/10.3390/molecules30122573 - 13 Jun 2025

Abstract

Photocatalytic CO₂ conversion is one of the ideal approaches to address both topics of solar energy shortage and carbon neutrality. Cobalt(II) centers coordinated with bipyridines have been designed and evaluated as catalysts for CO₂ conversion under light irradiation. Herein, we report a series of pyridine-based cobalt complexes with alkyl substituents as molecular photocatalysts, aiming to elucidate the effects of alkyl type and substitution position on catalytic performance through spectroscopic and electrochemical measurements. The substitution of the hydrogen at 4,4′-positions on the bipyridine ring with a methyl group, a tert-butyl group, and a nonyl group led to a decrease in the conversion rate of CO₂ by 13.2%, 29.6%, and 98%, respectively. The methyl substituents at the 5, 5′-positions of the bipyridine ring resulted in a 71.1% decrease in the CO₂ conversion rate. The usage of either 6, 6′-Me₂-2,2′-bipy, 2,4-bipy, or 3,3′-bipy resulted in no detectable activity for CO₂ conversion in the current system. Both photo- and electrochemical analyses have been employed to reveal the relationship between changing ligands and photocatalytic performance on the molecular scale. These results demonstrate that bulky ligands significantly hinder CO₂ reduction by cobalt complexes due to steric interference with coordination and active-site accessibility. This study demonstrates that the substituent effect of ligands on photocatalytic reactions for CO₂ conversion provides valuable insight into a deeper understanding of molecular catalysis. Full article

(This article belongs to the Special Issue Green Catalysis Technology for Sustainable Energy Conversion)

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