Molecules

15 pages, 2765 KB

Open AccessArticle

Bioactive Compounds and Related Food-Medicine Homology Potential of Prinsepia utilis Seed Oil

by Changran Li, Ruyi He, Xiaoya Yin, Angkhana Inta, Maroof Ali, Lu Gao, Ruyu Yao and Lixin Yang

Molecules 2026, 31(10), 1700; https://doi.org/10.3390/molecules31101700 (registering DOI) - 17 May 2026

Abstract

The seed oil of Prinsepia utilis is a traditional food-medicine homology used by the Naxi people in Yunnan Province of the Himalayan region. This study explored the potential applications of food-medicine homology in health and wellness. Using untargeted metabolomics, we compared the metabolite [...] Read more.

The seed oil of Prinsepia utilis is a traditional food-medicine homology used by the Naxi people in Yunnan Province of the Himalayan region. This study explored the potential applications of food-medicine homology in health and wellness. Using untargeted metabolomics, we compared the metabolite profiles of the subcritical extraction method (edible oil as crude oil) (CO) and its improved processing method (medicinal oil as refined oil) (RO) extracted from P. utilis seeds by UPLC–QTOF MS/MS and evaluated their in vivo and in vitro activities. We screened 14 discriminatory metabolites and performed their tentative annotation, including fatty acids, terpenoids, steroids, and quinones. Furthermore, we quantified 12 bioactive compounds in CO samples via targeted chromatographic analysis, which support the promising food-medicine homology applications of the oil. RO exhibited potent antioxidant activity (DPPH radical scavenging rate of 79.7%, representing 65.7% increase over CO), with an ABTS⁺ radical scavenging rate of 95.8% (77.1% improvement over CO). The hyaluronidase inhibition rate for RO was 43.4%, whilst that for CO was 30.8%; the elastase inhibition rate for RO was 69.8%, whilst that for CO was 59.8%, and promoted zebrafish fin regeneration by 15% at 3% concentration. Our results validated the seed oil of P. utilis as a traditional food and its antioxidants, anti-aging, demonstrating that the CO processing method is able to meet with medicine and food homology in health, and the RO processing method may satisfy skin care function. These findings highlight the potential applications of P. utilis seed oil for food-medicine homology in health and wellness properties. Full article

(This article belongs to the Special Issue Active Ingredients in Functional Foods and Their Impact on Health, 2nd Edition)

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32 pages, 5371 KB

Open AccessReview

Industrial and Therapeutic Applications of Hemp: A Review

by Harry Chiririwa

Molecules 2026, 31(10), 1699; https://doi.org/10.3390/molecules31101699 (registering DOI) - 17 May 2026

Abstract

Hemp (Cannabis sativa L.) is a multipurpose crop with significant industrial and therapeutic potential. This article reviews the various uses of hemp in production, building, food, cosmetics and medicine, focusing on its economic, environmental and health benefits. Industrially, hemp has been used [...] Read more.

Hemp (Cannabis sativa L.) is a multipurpose crop with significant industrial and therapeutic potential. This article reviews the various uses of hemp in production, building, food, cosmetics and medicine, focusing on its economic, environmental and health benefits. Industrially, hemp has been used for making fabrics, paper, bioplastics, construction materials and biofuels, because of its strong fibres, fast growth and low impact on the environment. Hemp seed oil and protein in the food and beauty industries are gaining more recognition for their nutritional and functional characteristics. Medically, compounds extracted from hemp, especially cannabidiol (CBD) and other non-psychoactive phytochemicals, have been shown to possess significant anti-inflammatory, pain-relieving, neuroprotective, antioxidant and antibacterial properties. This article talks about how better cultivation methods, processing technologies, and extraction techniques can help improve product quality, marketability, regulatory frameworks, safety standards and the quality control measures that are in place to monitor hemp production and utilization, as well as the focus on new policies in developing nations. Even though hemp has a wide range of potentials, the industry still faces difficulties in the form of laws, lack of infrastructure, unequal product standardization, and lack of scientific proof in certain areas of application. This article further identifies research gaps and points out potential areas for innovation, policymaking, and market development to be explored in the future. If backed up by proper regulations and research, hemp has great potential to contribute to the development of environmentally friendly industries, the improvement of public health and the socio-economic upliftment of communities. Full article

(This article belongs to the Topic Therapeutic Potential of Natural Proteins and Peptides: Antimicrobial, Anticancer and Cytoprotective Activities)

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35 pages, 31766 KB

Open AccessArticle

Mechanisms of Anti-Aging Effect of Alpinia oxyphylla Polysaccharides Mediated via IIS Pathway: Based on In Vivo Experiments, Network Pharmacology and Molecular Docking

by Taixia Chen, Yan Wang, Yilong Wu, Kaibo Feng, Qiuling Wang, Yiquan Lan, Qiangqiang Zhu, Xiaoyun Wu, Jun Sheng and Chengting Zi

Molecules 2026, 31(10), 1698; https://doi.org/10.3390/molecules31101698 (registering DOI) - 17 May 2026

Abstract

Background: This study aimed to investigate the anti-aging mechanisms of Alpinia oxyphylla polysaccharides (AOFs) through integrated in vivo experiments, network pharmacology, and molecular docking. Methods: Three purified fractions (AOF1, AOF2, and AOF3) were structurally characterized for monosaccharide composition and molecular weight. Anti-aging and [...] Read more.

Background: This study aimed to investigate the anti-aging mechanisms of Alpinia oxyphylla polysaccharides (AOFs) through integrated in vivo experiments, network pharmacology, and molecular docking. Methods: Three purified fractions (AOF1, AOF2, and AOF3) were structurally characterized for monosaccharide composition and molecular weight. Anti-aging and antioxidant activities were evaluated using Caenorhabditis elegans, followed by gene expression analysis, network pharmacology target identification, and molecular docking validation. Results: All AOFs significantly extended lifespan, enhanced resistance to oxidative and heat stress, reduced reactive oxygen species and lipid peroxidation, and upregulated superoxide dismutase and catalase activities. Gene expression analysis revealed activation of the insulin/insulin-like growth factor signaling pathway through upregulation of daf 16, skn 1, sod 3, ctl 1, and hsp 16.2. Network pharmacology identified 254, 85, and 119 core targets for AOF1, AOF2, and AOF3 respectively, enriched in PI3K/AKT, MAPK, hypoxia, and xenobiotic response pathways. KEGG analysis further implicated lipid and atherosclerosis, HIF 1, FoxO, and PI3K Akt signaling. Molecular docking showed that critical monosaccharides and metformin formed stable hydrogen-bonded complexes with AKT1, INS, SRC, and STAT3. Among the fractions, AOF1 and AOF3 exhibited superior activities. Conclusions: These findings demonstrate the multi-target, multi-pathway anti-aging actions of AOFs and support their potential as natural antioxidants and functional food ingredients for anti-aging therapeutics. Full article

15 pages, 1121 KB

Open AccessArticle

Development and Validation of a Rapid High-Performance Liquid Chromatography Method for Simultaneous Determination of Methylxanthines and Flavanols in Cocoa Husk Tea

by Thanarat Boonchalaem, Prapas Tienprateep and Kongsak Boonyapranai

Molecules 2026, 31(10), 1697; https://doi.org/10.3390/molecules31101697 (registering DOI) - 17 May 2026

Abstract

Cocoa husk tea has gained attention as a value-added beverage from cocoa processing by-products, due to its potential content of bioactive compounds associated with health benefits. However, rapid and reliable analytical methods for the simultaneous determination of methylxanthines and flavanols in this matrix [...] Read more.

Cocoa husk tea has gained attention as a value-added beverage from cocoa processing by-products, due to its potential content of bioactive compounds associated with health benefits. However, rapid and reliable analytical methods for the simultaneous determination of methylxanthines and flavanols in this matrix remain limited. This study aimed to develop and validate a rapid HPLC–PDA method for the simultaneous determination of methylxanthines and selected flavanols in cocoa husk tea. Separation was performed using a Zorbax 300SB-C18 with a gradient system of acetic acid, water and acetonitrile, and detection at 280 nm. The method enabled separation of theobromine, caffeine, catechin, epicatechin, procyanidin B1, and procyanidin B2 within 15 min. Validation followed ICH Q2(R2) guidelines, demonstrating satisfactory linearity, sensitivity, accuracy, and precision. The method was applied to ten commercial cocoa husk tea products from Thailand. Theobromine was the predominant methylxanthine (10.483–16.027 mg g⁻¹), whereas caffeine was lower (0.923–1.909 mg g⁻¹), while flavanol contents varied among samples. These findings demonstrate that the developed method provides a rapid and reliable approach for the analysis and quality assessment of cocoa husk tea products and may support the further utilization of cocoa by-products in the functional beverage industry. Full article

(This article belongs to the Special Issue Natural Products: Extraction, Analysis and Biological Activities)

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23 pages, 1912 KB

Open AccessReview

Machine-Learning-Assisted Carbon Dots: From Algorithms to Applications and Beyond

by Fengjiao Jia, Hengkai Wang, Deyu Shen, Dandan Sang, Zhanfeng Zhang, Hang Li, Santosh Kumar and Qinglin Wang

Molecules 2026, 31(10), 1696; https://doi.org/10.3390/molecules31101696 (registering DOI) - 17 May 2026

Abstract

Carbon dots (CDs) have emerged as frontier materials in multidisciplinary research owing to their unique optical properties and physicochemical characteristics. However, issues such as the reliance on trial-and-error experimentation for synthetic preparation and the difficulty in systematically revealing structure–activity relationships persist. In recent [...] Read more.

Carbon dots (CDs) have emerged as frontier materials in multidisciplinary research owing to their unique optical properties and physicochemical characteristics. However, issues such as the reliance on trial-and-error experimentation for synthetic preparation and the difficulty in systematically revealing structure–activity relationships persist. In recent years, machine learning (ML) has provided a new paradigm for CD research through its powerful predictive and decision-making capabilities. This review first introduces the fundamental workflow of ML and the operational principles of several representative ML algorithms. It then summarizes the ML applications in CDs, including ML-optimized CD synthesis, ML-assisted detection in CD sensors, ML-based performance prediction, and ML-driven mechanism studies. Finally, the review outlines the future prospects for applications in this field, aiming to further advance the development of nanomaterials science. Full article

(This article belongs to the Special Issue Carbon Dots Conundrum: Structures, Properties and Application of Quasi-Zero Dimensional Materials)

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17 pages, 2199 KB

Open AccessArticle

Effects of Accelerated Fermentation on the Chemical Composition and Quality of Beer

by Marek Zdaniewicz, Szymon Lekowski, Aleksander Poreda and Robert Duliński

Molecules 2026, 31(10), 1695; https://doi.org/10.3390/molecules31101695 (registering DOI) - 17 May 2026

Abstract

The objective of this study was to examine the impact of using a rotary jet head (RJH) on the biosynthesis of byproducts of yeast metabolism and their role in shaping the flavor and aroma profile of bottom fermentation beer (lager style). The tests [...] Read more.

The objective of this study was to examine the impact of using a rotary jet head (RJH) on the biosynthesis of byproducts of yeast metabolism and their role in shaping the flavor and aroma profile of bottom fermentation beer (lager style). The tests were conducted on an industrial scale, with fermentation in 3800 hL fermentation tanks. Experiments were conducted in a minimum of six replicates. The main quality indicators, including ethanol concentration and pH, were analyzed, along with key volatile compounds such as acetaldehyde, esters, higher alcohols, and DMS. Additionally, beer samples—both those fermented using forced mixing and those produced conventionally—were subjected to sensory evaluation. The study found that RJH did not cause changes in either the final ethyl alcohol concentration (6.74% in both samples) or the pH measurement results. The rotary jet head increased synthesis of certain volatile components, such as fusel alcohols by 5% and acetate esters by 14% for ethyl acetate and by almost 12% for isoamyl acetate. On the other hand, a more than threefold (8.23 to 2.54 mg/L) decrease in the undesirable acetaldehyde was observed in samples fermented with forced mixing. The resulting beers exhibited statistically significant differences in chemical composition; however, sensory analysis did not reveal these differences. This finding underscores the efficacy of the rotary jet head in expediting the beer production process without compromising its sensory quality. Full article

(This article belongs to the Special Issue Recent Advances in Fermentation in Food Chemistry)

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25 pages, 925 KB

Open AccessReview

Galectin-3—A Multifunctional Molecule and a Key Player in Health and Disease

by Alina Lupu (Surlea), Ticuta Negreanu-Pirjol, Laura Olariu, Bogdan-Stefan Negreanu-Pirjol, Sanda Jurja, Anca Cristina Lepadatu, Mihaela Basa and Natalia Rosoiu

Molecules 2026, 31(10), 1694; https://doi.org/10.3390/molecules31101694 (registering DOI) - 17 May 2026

Abstract

Galectins are a family of proteins that belong to one of the most widespread classes of lectins found in all organisms. They are found intracellularly in various structures or secreted into the extracellular space, where they are involved in mediating cellular biological processes [...] Read more.

Galectins are a family of proteins that belong to one of the most widespread classes of lectins found in all organisms. They are found intracellularly in various structures or secreted into the extracellular space, where they are involved in mediating cellular biological processes such as growth, function, interaction and response. They are known for their ability to bind to carbohydrates, specifically those containing beta-galactose. This narrative review outlines the human galectins, emphasizing Galectin-3, a β-galactoside-binding protein with numerous pleiotropic regulatory activities; it mediates various biological processes. Galectin-3 is an extensively studied member due to its broad implications in health and disease and we highlight the need for deeper insights into the molecular mechanisms and clinical implications of Galectin-3 as well as the context-dependent mechanisms through which Galectin-3 influences diverse physiological and pathological processes. Literature syntheses and scientific research, as well as clinical and experimental studies, were investigated regarding the biological and pathophysiological actions and implications of Galectin-3 in diseases. The study presents the structure, characteristics, roles, activities, and proinflammatory actions (as a mediator) and anti-inflammatory actions (as a modulator) of Galectin-3, as well as the main groups of diseases in which it is involved or associated with cardiovascular diseases, cancer, organ fibrosis, and metabolic diseases. The results emphasized the potential of Galectin-3 as an important molecule and highlighted the necessity for further research to improve its approach. This narrative review provides new insights into identifying its functions and the future development and rational design of Galectin-3-directed research strategies. Full article

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37 pages, 2053 KB

Open AccessArticle

Isolation and Structural Elucidation of Phytochemicals from Canarium luzonicum Leaves and Evaluation of Anti-Lung Cancer and Antileishmanial Activity

by Paul Jazon I. Sarne, Gadah A. Al-Hamoud and Katsuyoshi Matsunami

Molecules 2026, 31(10), 1693; https://doi.org/10.3390/molecules31101693 (registering DOI) - 17 May 2026

Abstract

Canarium luzonicum (Blume) A. Gray, a tree endemic to the Philippines, is the source of Manila elemi, an oleoresin shown to have anti-infective properties owing to its rich terpenoid content. However, its leaves have not yet been subjected to in-depth phytochemical studies. C. [...] Read more.

Canarium luzonicum (Blume) A. Gray, a tree endemic to the Philippines, is the source of Manila elemi, an oleoresin shown to have anti-infective properties owing to its rich terpenoid content. However, its leaves have not yet been subjected to in-depth phytochemical studies. C. luzonicum leaf compounds were isolated by multiple chromatographic techniques and elucidated by 1D and 2D NMR, MS, Polarimetry, IR, CD, and chemical reaction techniques. As a result, four new megastigmane glycosides, canariluzoniosides A–D (1–4), and two new monoterpenoid glycosides, canariluzoniosides E and F (5–6), were identified along with 29 additional known compounds. Canariluzonioside A (1) was a unique megastigmane featuring a tricyclic ring system. The new glycosides’ sugar moieties were obtained by acid hydrolysis and confirmed by HPLC-OR. Aglycones were liberated by enzymatic hydrolysis and were structurally characterized, one of which was the new compound, named canariluzonol A (1a). Finally, most compounds were screened for cytotoxicity against A549 human lung cancer cell line and for inhibition against Leishmania major promastigotes. Notable bioactivity was observed in known 3,4-seco-A-ring triterpenoids such as canaric acid and nyctanthic acid, for which revision of spectroscopic data is also proposed. Full article

(This article belongs to the Special Issue Secondary Metabolites from Natural Products: Extraction, Isolation and Biological Activities, 2nd Edition)

14 pages, 1187 KB

Open AccessArticle

The Far-IR Fe–Cp Vibrations of Deuterated Ferrocene: A DFT Benchmark and Physics-Based AI Assessment

by Feng Wang and Vladislav Vasilyev

Molecules 2026, 31(10), 1692; https://doi.org/10.3390/molecules31101692 (registering DOI) - 17 May 2026

Abstract

Deuteration provides a controlled perturbation for probing isotope and symmetry effects in organometallic vibrational spectra. Here, density functional theory (DFT) is used to systematically examine the evolution of far-infrared (400–600 cm⁻¹) Fe–Cp vibrational modes in fully protonated, partially deuterated, and fully [...] Read more.

Deuteration provides a controlled perturbation for probing isotope and symmetry effects in organometallic vibrational spectra. Here, density functional theory (DFT) is used to systematically examine the evolution of far-infrared (400–600 cm⁻¹) Fe–Cp vibrational modes in fully protonated, partially deuterated, and fully deuterated ferrocene. All three characteristic modes—the a₂″ torsional mode and the two e₁′ bending modes—exhibit monotonic red-shifts with increasing deuteration. The a₂″ mode shows the largest isotope sensitivity, shifting by ~28 cm⁻¹ across the DFT series, whereas the e₁′ modes shift by ~11–12 cm⁻¹ and undergo symmetry-dependent splitting of up to ~2 cm⁻¹ under partial deuteration. These results establish the a₂″ band as a sensitive probe of the degree of deuteration and the e₁′ splitting as a diagnostic of symmetry reduction. A physics-based AI surrogate model reproduces the overall red-shift trends but deviates at high deuteration, with maximum errors of ~16.6 cm⁻¹, highlighting the limits of reduced-mass scaling. Full article

(This article belongs to the Special Issue Featured Papers in Organometallic Chemistry—2nd Edition)

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14 pages, 6533 KB

Open AccessArticle

Supramolecular Engineering of a Homo[2]catenane Filler Enables Polymer Composites with Exceptional High-Temperature Capacitive Energy Storage

by Qiao Su, Yan Sun, Jinfeng Li, Benteng Ma, Xiao Zhang, Haifeng Tian, Yuheng Ju, Saiwen Gao, Zhigang Liu, Tian Zhang and Lin Wu

Molecules 2026, 31(10), 1691; https://doi.org/10.3390/molecules31101691 (registering DOI) - 16 May 2026

Abstract

The escalating demand for high-performance dielectric energy storage materials in pulse-power systems and portable electronics calls for polymer film capacitors with high discharged energy density and breakdown strength. Conventional polymers, however, suffer severe performance degradation under concurrent thermal and electrical stress, and existing [...] Read more.

The escalating demand for high-performance dielectric energy storage materials in pulse-power systems and portable electronics calls for polymer film capacitors with high discharged energy density and breakdown strength. Conventional polymers, however, suffer severe performance degradation under concurrent thermal and electrical stress, and existing reinforcement strategies—involving inorganic nanofillers or chemical crosslinking—often compromise flexibility, introduce interfacial defects, or involve complex processing. Herein, we demonstrate that incorporating a rigid mechanically interlocked molecule, specifically an octacationic homo[2]catenane, into a polyimide matrix yields robust, crosslink-like networks through strong [π∙∙∙π] electrostatic interaction between electron-rich aromatic units of polyimide and electron-deficient homo[2]catenane. This supramolecular network simultaneously enhances breakdown strength via densified chain packing and suppresses conduction loss by forming deep electron traps derived from the high electron affinity of homo[2]catenane. The optimized PI–HC⁸⁺ composite achieves a high discharged energy density of 7.86 J/cm³ with an efficiency > 80% and sustains stable performance over 10⁵ charge–discharge cycles at 150 °C. This research establishes mechanically interlocked molecules as a new class of functional fillers for high-performance polymer dielectrics, opening an unexplored avenue in the design of next-generation capacitive energy-storage materials. Full article

(This article belongs to the Special Issue Self-Assembly in Supramolecular Chemistry: From Fundamentals to Applications)

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9 pages, 1667 KB

Open AccessArticle

Unveiling the Molecular Mechanism of n-Bromobutane Synthesis Experiment: A DFT Study for Undergraduate Organic Chemistry Teaching

by Xiaobing Lan, Yong Zhao, Dongyi Hong, Rongkun Ouyang, Jiawei Li and Jun Chen

Molecules 2026, 31(10), 1690; https://doi.org/10.3390/molecules31101690 (registering DOI) - 16 May 2026

Abstract

The synthesis of n-bromobutane from n-butanol is a classic undergraduate organic chemistry experiment, primarily intended to illustrate the bimolecular nucleophilic substitution (S_N2) mechanism. However, this experiment is commonly plagued by low yields and the formation of byproducts (e.g., n-butene and di-n-butyl [...] Read more.

The synthesis of n-bromobutane from n-butanol is a classic undergraduate organic chemistry experiment, primarily intended to illustrate the bimolecular nucleophilic substitution (S_N2) mechanism. However, this experiment is commonly plagued by low yields and the formation of byproducts (e.g., n-butene and di-n-butyl ether), which confuse students. To reveal the molecular origin of these competitive pathways, this study employs density functional theory (DFT) calculations to systematically investigate the reaction mechanism under acid catalysis. Four potential reaction pathways were explored: S_N2 substitution, E2 elimination, intermolecular etherification, and a high-energy E2 pathway. The computational results indicate that the S_N2 pathway to n-bromobutane is kinetically and thermodynamically favorable due to its low energy barrier. In contrast, the E2 elimination pathway possesses a higher energy barrier (18.8 kcal/mol vs. 13.5 kcal/mol for S_N2), explaining why elevated temperatures favor the formation of n-butene. Moreover, the etherification pathway was found to be the most energetically demanding, consistent with the trace amounts of di-n-butyl ether observed experimentally. These findings provide a quantitative molecular-level rationale for the strict temperature control and standardized reagent addition sequences in the laboratory protocol. By visualizing the potential energy surfaces, this computational approach bridges the gap between theoretical mechanism and practical operation, offering a valuable pedagogical tool for enhancing student understanding. Full article

(This article belongs to the Special Issue Computational Approaches to Reaction Mechanisms)

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36 pages, 10781 KB

Open AccessArticle

In Silico Studies of Potent Tyrosine Kinase Inhibitors: Molecular Docking and Pharmacophore Modeling Approaches

by Evangelos Mavridis, Eleni Pontiki and Dimitra Hadjipavlou-Litina

Molecules 2026, 31(10), 1689; https://doi.org/10.3390/molecules31101689 (registering DOI) - 16 May 2026

Abstract

Compound repurposing is an efficient method to save both time and costs by redirecting previously synthesized small molecules towards new biological targets. In this research, we employ computational methodologies to investigate and assess target engagement of small molecules as tyrosine kinase inhibitors (TKIs). [...] Read more.

Compound repurposing is an efficient method to save both time and costs by redirecting previously synthesized small molecules towards new biological targets. In this research, we employ computational methodologies to investigate and assess target engagement of small molecules as tyrosine kinase inhibitors (TKIs). Therefore, compounds TKI.2a, TKI.2b, TKI.6, TKI.16, TKI.19, and TKI.21b identified from our earlier research, undergo assessments of molecular similarity, docking studies, and pharmacophore modeling along with those discovered through database searches. Compounds TKI.2a, TKI.2b, TKI.6, and TKI.19 appear to exhibit multi-target tyrosine kinase inhibitory activities against VEGFR-2 (Vascular Endothelial Growth Factor Receptor), RET (proto-oncogene tyrosine–protein kinase receptor), PDGFRα (Platelet-Derived Growth Factor Receptor alpha), EGFR (Epidermal Growth Factor Receptor), and HER2 (Human Epidermal Receptor) receptors. Pharmacophore models were applied for ligand-based virtual screening using defined parameters to discover candidate compounds that exhibit drug-likeness with FDA (Food and Drug Administration)-approved tyrosine kinase inhibitors. Molecular docking studies identified lead compounds for each biological target based on their overall affinity values and established interactions. Compound ChEMBL2170947 was found to be the most promising candidate for the VEGFR-2 receptor, ChEMBL5019511 for PDGFRα, ChEMBL2216869 for EGFR, and ChEMBL3355044 for HER2. Full article

(This article belongs to the Special Issue Molecular Docking in Drug Discovery, 2nd Edition)

21 pages, 11849 KB

Open AccessArticle

Atomistic Insights into Hydrogen Diffusion and Deformation Mechanisms in FeCrNi-Based Austenitic Stainless Steels: Effects of Alloying, Temperature, and Hydrogen Concentration

by Jiaqing Li, Zubin Huang, Liang Zhang, Zhiye Zheng, Che Zhang, Shihang Rao, Lin Teng and Lilong Jiang

Molecules 2026, 31(10), 1688; https://doi.org/10.3390/molecules31101688 (registering DOI) - 16 May 2026

Abstract

This study employs molecular dynamics simulations to investigate hydrogen diffusion and deformation mechanisms in FeCrNi-based austenitic stainless steels, with a focus on the effects of alloying composition, temperature, and hydrogen concentration. Arrhenius analysis reveals that Cr increases, while Ni decreases, the activation energy [...] Read more.

This study employs molecular dynamics simulations to investigate hydrogen diffusion and deformation mechanisms in FeCrNi-based austenitic stainless steels, with a focus on the effects of alloying composition, temperature, and hydrogen concentration. Arrhenius analysis reveals that Cr increases, while Ni decreases, the activation energy for hydrogen migration. Alloys with low Cr and Ni contents (6 wt.%) promote FCC→BCC→HCP martensitic transformations, accompanied by stress drops, whereas high Cr or Ni levels (24 wt.%) suppress these transformations and favour dislocation plasticity dominated by cross-slip. High hydrogen concentrations reduce stacking-fault energy, activating dense Shockley partial dislocations in agreement with hydrogen-enhanced localised plasticity. Elevated temperatures and high hydrogen concentrations synergistically promote dislocation-mediated plasticity and facilitate vacancy formation, which can cluster into hydrogen–vacancy complexes and proto-nanovoids, accelerating material failure. These findings advance our understanding of the coupled effects of composition, hydrogen, and temperature on degradation in austenitic stainless steels and provide guidance for tailoring Cr/Ni ratios, controlling hydrogen content, and optimising service temperatures in the design of hydrogen-related structural alloys. Full article

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12 pages, 703 KB

Open AccessArticle

Chemical Compounds and Antioxidant Activity of Forsythia suspensa Leaves Black Tea

by Shuheng Wang, Qi Du, Junwen Ma, Xin Yuan, Shifei Li, Xiaoxia Gao and Liwei Zhang

Molecules 2026, 31(10), 1687; https://doi.org/10.3390/molecules31101687 (registering DOI) - 16 May 2026

Abstract

Forsythia suspensa leaves black tea (FSLBT) is a fermented herbal tea traditionally consumed in Northern China, yet its bioactive constituents and antioxidant basis remain insufficiently understood. In this study, a phytochemical investigation of FSLBT led to the isolation and structural identification of nine [...] Read more.

Forsythia suspensa leaves black tea (FSLBT) is a fermented herbal tea traditionally consumed in Northern China, yet its bioactive constituents and antioxidant basis remain insufficiently understood. In this study, a phytochemical investigation of FSLBT led to the isolation and structural identification of nine compounds, including five lignans and four pentacyclic triterpenic acids, whose structures were elucidated by ¹H-NMR, ¹³C-NMR, and HRESIMS spectral analysis. Notably, epipinoresinol and pinoresinol monomethyl ether were isolated from Forsythia suspensa leaves (FSL) for the first time. Among the isolated lignans, phillygenin, epipinoresinol, pinoresinol monomethyl ether, and pinoresinol were further evaluated for antioxidant activity using DPPH•, ABTS•+, and FRAP assays. The four lignans exhibited concentration-dependent antioxidant activities, with IC₅₀ (half maximal inhibitory concentration) values ranging from 20.32 to 46.40 μg/mL for DPPH• scavenging and 37.29 to 72.71 μg/mL for ABTS•+ scavenging, while FRAP EC₅₀ (half maximal effective concentration) values ranged from 1.53 to 1.90 mg/mL. Quantitative HPLC analysis showed that the contents of phillygenin, epipinoresinol, pinoresinol monomethyl ether, and pinoresinol in FSLBT were 3.48 ± 1.12 wt%, 0.39 ± 0.21 wt%, 0.26 ± 0.20 wt%, and 0.18 ± 0.07 wt%, respectively. These results indicate that FSLBT is enriched in lignan aglycones, particularly phillygenin, and that these major lignans possess measurable chemical antioxidant activities, providing a phytochemical basis for further investigation of the functional properties of this fermented herbal tea. Full article

(This article belongs to the Special Issue Antioxidant Properties of Bioactive Compounds from Plants)

21 pages, 3483 KB

Open AccessArticle

New Miconazole Salts with Heterocyclic Carboxylic Acids with Improved Water Solubility and Enhanced Antifungal Activity

by Anna Ben, Aleksandra Felczak, Michał Gacki, Katarzyna Lisowska, Mateusz Rafał Gołdyn, Elżbieta Bartoszak-Adamska and Lilianna Chęcińska

Molecules 2026, 31(10), 1686; https://doi.org/10.3390/molecules31101686 (registering DOI) - 16 May 2026

Abstract

Miconazole is a commonly used imidazole antifungal drug with a broad spectrum of activity against Candida strains and other microorganisms. However, its poor solubility and low bioavailability have limited its use to topical infections. To overcome this limitation through the use of cocrystalization [...] Read more.

Miconazole is a commonly used imidazole antifungal drug with a broad spectrum of activity against Candida strains and other microorganisms. However, its poor solubility and low bioavailability have limited its use to topical infections. To overcome this limitation through the use of cocrystalization techniques, the present work focuses on the relatively less explored class of heterocyclic carboxylic acid coformers, containing two nitrogen atoms in the ring, aimed at developing alternative multicomponent forms of miconazole. Five new forms of miconazole were subjected to in-depth structural analysis, including an evaluation of the effect of hydrate formation. Furthermore, layered motifs in the supramolecular crystal architectures were subjected to qualitative and quantitative surface analysis using CSD-Particle. All new forms of miconazole were also characterized by FT-IR spectroscopy and thermogravimetric analysis. Water solubility was identified as the most important physicochemical property, and significant improvements were obtained for four of the five salts studied. Notably, the newly synthesized miconazole salts with heterocyclic (di)carboxylic acids exhibited high antifungal activity. The tested compounds effectively inhibited the growth of C. albicans and C. parapsilosis at concentrations several times lower than the parent drug and also showed activity against the important C. auris strain. Therefore, the obtained salts may constitute attractive alternatives to currently used antifungal therapies. Full article

(This article belongs to the Special Issue Heterocycles in Medicinal Chemistry, 4th Edition)

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19 pages, 7835 KB

Open AccessArticle

Baeckea frutescens Suppresses Melanogenesis via Modulation of PKA/CREB and ERK/MAPK Pathways: Insights from Cellular, Zebrafish, and In Silico Analyses

by Chih-Li Yu, Yen-Li Huang, Yingying Huang, Yu Zhong, Haiyue Pang and Guey-Horng Wang

Molecules 2026, 31(10), 1685; https://doi.org/10.3390/molecules31101685 (registering DOI) - 16 May 2026

Abstract

Background: Baeckea frutescens L. (BF) has been reported as a potential natural source for skin-whitening agents. However, its antimelanogenic activity and mechanisms remain unclear. Methods: The antimelanogenic effects of BF were evaluated in α-melanocyte-stimulating hormone (α-MSH)-stimulated B16F10 cells and in zebrafish embryos. Cell [...] Read more.

Background: Baeckea frutescens L. (BF) has been reported as a potential natural source for skin-whitening agents. However, its antimelanogenic activity and mechanisms remain unclear. Methods: The antimelanogenic effects of BF were evaluated in α-melanocyte-stimulating hormone (α-MSH)-stimulated B16F10 cells and in zebrafish embryos. Cell viability, intracellular tyrosinase activity and melanin content were measured. Western blot (WB) analysis was used to examine melanogenesis-related proteins. Network pharmacology and molecular docking were performed to predict potential targets and interactions of BF-derived metabolites. Results: The ethanolic extract of BF reduced intracellular tyrosinase activity and melanin content in cells without cytotoxicity. Western blot analysis showed decreased expression of microphthalmia-associated transcription factor (MITF) and its downstream melanogenic enzymes, including tyrosinase (TYR), tyrosinase-related protein-1 (TRP-1), and dopachrome tautomerase (DCT). In addition, BF reduced phosphorylation of protein kinase A (PKA), cAMP responsive element-binding protein (CREB) and extracellular signal-regulated kinase (ERK), suggesting potential suppression of PKA/CREB and ERK signaling pathways. These regulatory effects may contribute to MITF downregulation and subsequent inhibition of melanogenesis. BF reduced melanin accumulation in zebrafish embryos. Network pharmacology and molecular docking analyses further suggested that BF-derived metabolites, particularly bayogenin, may interact with multiple melanogenesis-related targets. Conclusions: BF may inhibit melanogenesis through coordinated modulation of multiple signaling pathways and may represent a promising skin-whitening candidate. Full article

(This article belongs to the Special Issue Medicinal Value of Natural Bioactive Compounds and Plant Extracts, 4th Edition)

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15 pages, 1223 KB

Open AccessArticle

High-Throughput LC–MS/MS Quantification of Eighteen Cannabinoids in Hemp Flowers with Baseline Separation of Structural Isomers

by Na Liu, Maggie Schoener, Naima Jannath Rimi, Md Imon Hossain, Supraja Regunathan, Robert Powers and Liguo Song

Molecules 2026, 31(10), 1684; https://doi.org/10.3390/molecules31101684 (registering DOI) - 16 May 2026

Abstract

Following the passage of the Agriculture Improvement Act of 2018, demand for accurate cannabinoid quantification in hemp flowers has increased to ensure regulatory compliance. Liquid chromatography–tandem mass spectrometry (LC–MS/MS) using a triple-quadrupole mass spectrometer provides high sensitivity and selectivity and is well suited [...] Read more.

Following the passage of the Agriculture Improvement Act of 2018, demand for accurate cannabinoid quantification in hemp flowers has increased to ensure regulatory compliance. Liquid chromatography–tandem mass spectrometry (LC–MS/MS) using a triple-quadrupole mass spectrometer provides high sensitivity and selectivity and is well suited for this purpose; however, a review of the literature indicates that many published LC–MS/MS methods target only a limited number of cannabinoids, and reliable differentiation of structural isomers remains challenging. In this study, an LC–MS/MS method was developed for the simultaneous quantification of eighteen cannabinoids in hemp flowers. Baseline chromatographic separation of structural isomers enabled reliable differentiation of compounds with highly similar fragmentation patterns and allowed the use of the most sensitive multiple reaction monitoring (MRM) transitions for quantification. Both positive and negative ionization modes were employed to achieve optimal sensitivity using dynamic polarity switching within a single analytical run. Following validation in accordance with ISO/IEC 17025, the method was applied to a proficiency test hemp sample and six commercial hemp samples, demonstrating excellent time efficiency (11 min for 18 cannabinoids) and an exceptionally wide calibration range (8–5000 ng/mL, corresponding to 0.032–20% (w/w) for all cannabinoids). Full article

(This article belongs to the Special Issue Application of Mass Spectrometry Techniques in Analytical Chemistry)

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16 pages, 1632 KB

Open AccessArticle

s_mmpbsa: A Lite and Cross-Platform MM-PBSA Program

by Jiaxing Zhang, Tao Gu, Chuanxi Li and Wei Qi

Molecules 2026, 31(10), 1683; https://doi.org/10.3390/molecules31101683 (registering DOI) - 15 May 2026

Abstract

Molecular mechanics/the Poisson–Boltzmann surface area (MM-PBSA) is a popular method for binding energy estimation. Several programs have been developed for performing MM-PBSA calculations in conjunction with Gromacs, the most popular molecular dynamics (MD) software. However, current programs are limited to Linux-based systems and [...] Read more.

Molecular mechanics/the Poisson–Boltzmann surface area (MM-PBSA) is a popular method for binding energy estimation. Several programs have been developed for performing MM-PBSA calculations in conjunction with Gromacs, the most popular molecular dynamics (MD) software. However, current programs are limited to Linux-based systems and lack cross-platform usability. To address this, we present s_mmpbsa, a lite and cross-platform MM-PBSA program, to support binding energy calculation on native Windows platforms without a subsystem. By incorporating electrostatic screening and interaction entropy, s_mmpbsa achieves improved binding free energy calculation accuracy, validated on a dataset of HIV-1 protease inhibitor complexes. In addition, s_mmpbsa achieves enhanced performance with g_mmpbsa in the same parameters and conditions. Indeed, s_mmpbsa offers an efficient and practical solution for interaction energy calculation from MD simulations in Gromacs, providing valuable protocols for further molecular design applications such as computational enzyme design and molecular screening. Full article

(This article belongs to the Section Computational and Theoretical Chemistry)

25 pages, 11094 KB

Open AccessArticle

Tuning Thermochemistry Behavior of Coal Gasification Fine Ash via Alkyl Chain-Length-Dependent Surface Functionalization: Mechanisms and Structure–Property Relationships

by Luzhen Jiao, Huiguo Yu, Yanshun Li, Yiqun Chen, Jiawei Li and Xiaoguang Li

Molecules 2026, 31(10), 1682; https://doi.org/10.3390/molecules31101682 (registering DOI) - 15 May 2026

Abstract

Coal gasification fine ash (CGFA) is a carbon–mineral composite solid waste whose valorization is severely hindered by poor interfacial compatibility with organic media due to its highly polar surface. Here, we report a surface alkylation strategy using haloalkanes with variable chain lengths to [...] Read more.

Coal gasification fine ash (CGFA) is a carbon–mineral composite solid waste whose valorization is severely hindered by poor interfacial compatibility with organic media due to its highly polar surface. Here, we report a surface alkylation strategy using haloalkanes with variable chain lengths to systematically tune the surface chemistry and thermo-oxidative behavior of CGFA. Comprehensive spectroscopic characterizations (XPS, FTIR, and ¹³C NMR) confirm successful grafting of alkyl chains, which increases aliphatic C-H content from 24.8% to 43.9% while reducing polar carboxyl groups from 7.9% to 1.6%, with the mineral framework remaining intact. Thermogravimetric analysis reveals that alkylation lowers the onset decomposition temperature from 358 °C to 295 °C and enhances the maximum mass-loss rate. Kinetic analysis shows that grafted alkyl chains act as low-energy initiation sites, reducing the initial activation energy to 95 kJ/mol, while the later-stage oxidation becomes diffusion-limited. Notably, long straight-chain alkylation achieves the best performance, whereas branched chains are less effective due to steric hindrance and pore blockage. This work establishes a clear chain-length-dependent structure–thermal response relationship, positioning alkylated CGFA as a designable precursor for functional carbon materials, intelligent char-forming agents, and tunable components for energy or responsive material systems. Full article

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