Molecules

16 pages, 1826 KB

Open AccessArticle

Characterization of Phenolic and Essential Oil Constituents of Satureja boissieri Hausskn. ex Boiss and Evaluation of Antioxidant Potential

by Sema Çarıkçı, Tuncay Dirmenci, Ilhami Gulcin and Ahmet C. Goren

Molecules 2026, 31(10), 1710; https://doi.org/10.3390/molecules31101710 (registering DOI) - 18 May 2026

Abstract

This study investigated the chemical composition of the essential oil (EO) and the phenolic profiles of methanol extracts from Satureja boissieri Hausskn. ex Boiss. EO analysis by Gas Chromatography–Mass Spectrometry (GC-MS) identified carvacrol (45.2%), cymene (26.0%) and γ-terpinene (17.5%) as the primary constituents. [...] Read more.

This study investigated the chemical composition of the essential oil (EO) and the phenolic profiles of methanol extracts from Satureja boissieri Hausskn. ex Boiss. EO analysis by Gas Chromatography–Mass Spectrometry (GC-MS) identified carvacrol (45.2%), cymene (26.0%) and γ-terpinene (17.5%) as the primary constituents. Phenolic profiles were quantified via Liquid Chromatography–High-Resolution Mass Spectrometry (LC-HRMS), revealing syringic acid (56,647.96 mg/kg extract), rosmarinic acid (47,777.98 mg/kg extract) and hesperidin (6353.49 mg/kg extract) as major components in the extract. The antioxidant potential was evaluated through three distinct radical scavenging assays (DPPH, ABTS and DMPD) and the determination of ferric (Fe³⁺) and cupric (Cu²⁺) reducing capacities. Notably, S. boissieri exhibited potent antioxidant activity, with IC₅₀ values of 11.74 µg/mL for DPPH and 9.90 µg/mL for ABTS radical scavenging, demonstrating performance comparable to standard antioxidants such as α-tocopherol (11.31 and 8.37 µg/mL, respectively). Furthermore, the in vitro inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes were evaluated. While both extracts exhibited similar and significant AChE inhibition (35.3% and 32.4%, respectively), the essential oil was notably more potent against BChE than the methanol extract. These findings suggest that S. boissieri is a significant source of bioactive compounds with promising antioxidant and neuroprotective potential for pharmaceutical applications. Full article

(This article belongs to the Special Issue Functional Foods: Bioactive Compounds, Antioxidants and Anti-Inflammatory Activities, 2nd Edition)

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28 pages, 2912 KB

Open AccessReview

Starch-Based Functional Ingredients in Baking: A Review of Advances in Starch Derivatives, Quality Enhancement, and Reduction of Fermentable Oligosaccharides, Disaccharides, Monosaccharides, and Polyols

by Eric Biney, Min Wang and Kit-Leong Cheong

Molecules 2026, 31(10), 1709; https://doi.org/10.3390/molecules31101709 (registering DOI) - 18 May 2026

Abstract

Starch (native and modified) is a major polymer in baked goods, affecting dough rheology, crumb structure, and shelf life. This review covers recent advances in starch functionalization for baking, including chemical, physical, and enzymatic modifications. It further examines how other polysaccharides (e.g., gums [...] Read more.

Starch (native and modified) is a major polymer in baked goods, affecting dough rheology, crumb structure, and shelf life. This review covers recent advances in starch functionalization for baking, including chemical, physical, and enzymatic modifications. It further examines how other polysaccharides (e.g., gums and fibres) modulate starch-based systems, and finally addresses strategies to reduce fermentable oligosaccharides, disaccharides, monosaccharides, and polyols (FODMAPs) in bakery products. Emphasis is placed on novel technologies, trade-offs (prebiotic fiber vs. FODMAPs), and gaps needing future research. Full article

(This article belongs to the Special Issue Chitosan, Chitosan Derivatives, Polysaccharides and Their Applications—3rd Edition)

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16 pages, 2023 KB

Open AccessArticle

Chemical Composition and Bioactivities of Turkish Leonurus Species (Lamiaceae) Extracts: Antioxidant, Antimicrobial, and Antiproliferative Potential

by Nagehan Saltan, Yavuz Bülent Köse, Fatih Göger, Derya Osmaniye and Gökalp İşcan

Molecules 2026, 31(10), 1708; https://doi.org/10.3390/molecules31101708 (registering DOI) - 18 May 2026

Abstract

The genus Leonurus L. is renowned for its diverse secondary metabolites with significant pharmacological value; however, the chemical biodiversity and biological potential of its indigenous members in Türkiye remain largely unexplored. This study investigates four species (L. cardiaca, L. quinquelobatus, [...] Read more.

The genus Leonurus L. is renowned for its diverse secondary metabolites with significant pharmacological value; however, the chemical biodiversity and biological potential of its indigenous members in Türkiye remain largely unexplored. This study investigates four species (L. cardiaca, L. quinquelobatus, L. glaucescens, and L. persicus) to elucidate their phytochemical architecture and therapeutic capacities. Characterization of the ethanol, methanol, and aqueous (5% infusion) extracts via HPLC-MS/MS identified verbascoside, genkwanin, and caffeoylquinic acids as the major representative bioactive constituents across the studied Leonurus species. The extracts exhibited measurable biological activity, with L. cardiaca displaying the highest antioxidant profile (EC₅₀ 0.117 ± 0.01 mg/mL for DPPH, 2.731 ± 0.01 mM/Trolox for ABTS), correlating with its phenolic content. Notably, the extracts demonstrated notable anticandidal activity (MIC 0.1–1 mg/mL) and negligible to moderate antibacterial effects, alongside varying levels of susceptibility against breast (MCF7) and glioma (C6) cancer cell lines. These effects showed differentiation in toxicity compared to lung (A549) cells. This investigation provides scientific evidence supporting the traditional medicinal use of Leonurus species while highlighting their potential as standardized sources for the pharmaceutical and nutraceutical sectors. Our results lay a robust foundation for future bioactivity-guided isolation studies to further elucidate the molecular mechanisms behind their differential biological effects. Full article

(This article belongs to the Special Issue Plant Bioactives in Human Health: From Phytochemistry to Molecular Mechanisms)

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15 pages, 4365 KB

Open AccessArticle

A Simple Method for Isolating Fucoxanthin, Which Shows a Wide Range of Physiological Effects, from Microalga, Chaetoceros calcitrans

by Akari Numase, Rei Ohtsu, Kiyohiko Suzuki and Yoshinori Kawazoe

Molecules 2026, 31(10), 1707; https://doi.org/10.3390/molecules31101707 (registering DOI) - 18 May 2026

Abstract

Fucoxanthin is a carotenoid belonging to the xanthophyll family and has been shown to exhibit various physiological activities. While brown algae have traditionally been used as a source of fucoxanthin, microalgae have been attracting attention as an alternative source to brown algae in [...] Read more.

Fucoxanthin is a carotenoid belonging to the xanthophyll family and has been shown to exhibit various physiological activities. While brown algae have traditionally been used as a source of fucoxanthin, microalgae have been attracting attention as an alternative source to brown algae in recent years. Although various methods have been devised to isolate fucoxanthin from microalgae, these methods have drawbacks such as requiring special equipment or being unsuitable for large-scale production. Therefore, we tried to develop a simple method that anyone can easily try and that allows for mass production. First, the extraction yields using various solvents were compared. Acetone showed the most efficient extraction yield for short extraction times, but as the extraction time increased, there was almost no difference in the extraction yields among methanol, ethanol, and acetone. Compared to ethanol, methanol had an extraction efficiency of approximately 98%, while acetone had an extraction efficiency of 90%. Then, our efforts have resulted in the development of a method that can isolate fucoxanthin with a purity of over 90% with just a single run of a silica gel column chromatography. Furthermore, the fucoxanthin with this method retained a wide range of physiological activities, including antioxidant, anti-cancer, and anti-inflammatory effects. Our findings might broaden the scope of fucoxanthin research and contribute to process development of fucoxanthin. Full article

(This article belongs to the Special Issue Anticancer, Antioxidant, and Anti-Inflammatory Activities of Natural Products, Second Edition)

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15 pages, 1919 KB

Open AccessArticle

Solvent Polarity Shapes Antioxidant Capacity, Preliminary Hyaluronidase Inhibition, and Chemical Profile of Buddleja officinalis Extracts

by Gang Tian, Yihang Tian, Shiping Cheng, Cong Yang and Yongjun Han

Molecules 2026, 31(10), 1706; https://doi.org/10.3390/molecules31101706 (registering DOI) - 18 May 2026

Abstract

This study comparatively evaluated how solvent polarity affects the chemical antioxidant capacity, preliminary hyaluronidase inhibition, and supportive chemical features of Buddleja officinalis Maxim. Six extracts prepared with petroleum ether, ethyl acetate, n-butanol, water, 60% ethanol, and 95% ethanol were assessed using DPPH·, [...] Read more.

This study comparatively evaluated how solvent polarity affects the chemical antioxidant capacity, preliminary hyaluronidase inhibition, and supportive chemical features of Buddleja officinalis Maxim. Six extracts prepared with petroleum ether, ethyl acetate, n-butanol, water, 60% ethanol, and 95% ethanol were assessed using DPPH·, ABTS⁺·, ferric reducing power, and hyaluronidase inhibition assays, together with total flavonoid and linarin determinations. The 60% ethanol extract showed the strongest overall radical-scavenging activity, reaching 95% DPPH· scavenging and 95% ABTS⁺· scavenging at 2 mg/mL, whereas the 95% ethanol extract showed the highest ferric reducing power under the tested conditions. Total flavonoid and linarin contents were highest in the ethanol-rich fractions, especially the 95% ethanol and 60% ethanol extracts. In the hyaluronidase assay, both the petroleum ether and 60% ethanol extracts showed relatively strong inhibition at 2.5 mg/mL, with inhibition rates of 74% and 68%, respectively, suggesting that different chemical classes may contribute to this endpoint. Supportive ¹H NMR and UPLC–QTOF–MS data indicated clear polarity-dependent compositional differences; the 60% ethanol extract was enriched in phenylethanoid glycosides and flavonoid glycosides, whereas the petroleum ether extract showed predominantly lipophilic features. Overall, medium-polarity phenolic-rich fractions were more closely associated with chemical antioxidant capacity, while hyaluronidase inhibition may involve contributions from both non-polar and medium-polarity constituents. The present extract-level comparison provides a useful basis for fraction selection, extract standardization, and follow-up activity-guided studies. Full article

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49 pages, 19569 KB

Open AccessReview

An Integrated Strategy for Sustainable Dioxin Remediation: Sources, Places of Contamination, and Toxicity

by Muhammad Hubab, Afrah Siddique, Sami Sayadi, Mohammed Abu-Dieyeh, Roda Al-Thani, Lama Soubra and Mohammad A. Al-Ghouti

Molecules 2026, 31(10), 1705; https://doi.org/10.3390/molecules31101705 - 18 May 2026

Abstract

Dioxins are highly persistent organic pollutants that exist in soil. Their hydrophobic and lipophilic characteristics facilitate long-term stability, posing high risks to the ecosystem and human health. They can be released by different sources, such as the incineration of waste materials, industrial activities, [...] Read more.

Dioxins are highly persistent organic pollutants that exist in soil. Their hydrophobic and lipophilic characteristics facilitate long-term stability, posing high risks to the ecosystem and human health. They can be released by different sources, such as the incineration of waste materials, industrial activities, the production of pesticides, and natural or accidental events like forest fires. Dioxins accumulate in food chains and persist in the environment because dioxins are less volatile as well as chemically stable and can strongly bind to organic matter. The accumulation and persistence of dioxins in aquatic and terrestrial systems make them a significant threat to the environment, even at very low concentrations. This review explains the key sources of dioxin-contaminated soil, including industrial emissions and atmospheric deposition, and assesses the associated risks. The transport, places of contamination, and overall status of dioxins are also highlighted in this study. The review also examines the mechanisms of dioxin toxicity, focusing on their interference with hormonal functions and gene expression, as mediated through the aryl hydrocarbon receptor (AhR). This AhR activation leads to gene responses and causes immunotoxicity, endocrine disruption, and oxidative stress. Furthermore, various remediation strategies like biological, physical, and chemical remediation are discussed here as effective approaches for reducing ecological and health risks and promoting soil sustainability. Full article

(This article belongs to the Section Green Chemistry)

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31 pages, 4350 KB

Open AccessReview

Mechanisms and Applications of Manganese-Based Materials in Tumor Immunotherapy

by Xiaoqi Kong, Changyue Zhang, Haodong Hu, Ye Chen, Wenjuan Gao and Ruijiao Chen

Molecules 2026, 31(10), 1704; https://doi.org/10.3390/molecules31101704 - 18 May 2026

Abstract

Manganese-based nanomaterials have been novel multifunctional platforms in tumor immunotherapy because of their tunable multivalent states, biocompatibility, and multi-stimulus responsiveness. Current cancer treatments are insufficient and cause severe side effects; therefore, manganese-based nanomaterials are proposed in combination with immunotherapy to mitigate adverse effects. [...] Read more.

Manganese-based nanomaterials have been novel multifunctional platforms in tumor immunotherapy because of their tunable multivalent states, biocompatibility, and multi-stimulus responsiveness. Current cancer treatments are insufficient and cause severe side effects; therefore, manganese-based nanomaterials are proposed in combination with immunotherapy to mitigate adverse effects. This review outlines the antitumor effects mediated by four key mechanisms: (1) activation of the cGAS-STING immune signaling pathway, (2) direct activation of immune cells, (3) induction of immunogenic cell death (ICD), and (4) modulation of the tumor microenvironment. These approaches are broadly categorized into two types: monotherapy and multimodal combination therapy. Monotherapy encompasses three specific modalities: (1) direct use as a Stimulator of Interferon Genes (STING) agonist, (2) vector-mediated targeted drug delivery, and (3) mediation of chemodynamic therapy to generate reactive oxygen species, thereby inducing ICD. Multimodal combination therapy involves synergistic integration with traditional or emerging treatment modalities, including chemotherapy, radiotherapy, photodynamic therapy, sonodynamic therapy, and low-level light therapy, as well as multimodal combination treatment methods. It significantly enhances the antitumor efficacy of traditional therapies through immunostimulation, thus achieving synergistic breakthroughs in treatment efficiency and survival rate. Collectively, the multifunctional integration of manganese-based materials is a novel strategy for developing “self-adjuvant” immunotherapeutic platforms and investigating the clinical translation potential. Full article

(This article belongs to the Section Medicinal Chemistry)

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13 pages, 4333 KB

Open AccessArticle

Design of Fe₂TiO₅-PDA Heterojunction for Photocatalytic CO₂ Reduction: From Mechanism Research to Virtual–Real Hybrid Chemistry Experimental Teaching Reform

by Kai Wang, Yihui Du and Liang Wang

Molecules 2026, 31(10), 1703; https://doi.org/10.3390/molecules31101703 - 18 May 2026

Abstract

Photocatalytic reduction of CO₂ to produce high-value chemical fuels is a research hotspot for sustainable development, yet its integration into undergraduate experimental teaching is hindered by a high risk, high cost, and shortage of large-scale instruments. Herein, a Fe₂TiO₅ [...] Read more.

Photocatalytic reduction of CO₂ to produce high-value chemical fuels is a research hotspot for sustainable development, yet its integration into undergraduate experimental teaching is hindered by a high risk, high cost, and shortage of large-scale instruments. Herein, a Fe₂TiO₅–polydopamine (PDA) S-scheme heterojunction photocatalyst was fabricated via in situ self-polymerization, and its structure, photoelectric properties, and CO₂ reduction mechanism were systematically characterized. Under visible light, the heterojunction delivers a CO production rate of 14.1 μmol·g⁻¹·h⁻¹ (6.6 times that of pure Fe₂TiO₅) with 94.2% cyclic stability. More importantly, this work constructs a virtual–real hybrid experimental teaching mode (virtual simulation pre-training + offline practical verification) for inorganic and environmental chemistry experiments, developing a virtual simulation platform with six modules (laboratory safety, instrument introduction, experimental principle, 3D simulation, virtual assessment, and after-school thinking). This mode solves the teaching bottlenecks of high-risk operation and inaccessible large-scale characterization (in situ XPS and CO₂-BET), standardizes experimental operations, and deepens students’ understanding of photocatalytic mechanisms. This study not only provides a high-efficiency photocatalyst for CO₂ reduction but also offers a replicable virtual–real integration paradigm for inorganic chemistry experimental teaching reform. Full article

(This article belongs to the Section Nanochemistry)

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20 pages, 5522 KB

Open AccessArticle

Dual-Functional Coatings for RO Membranes: Optimizing Graphene Oxide and Polydopamine for Fouling and Scaling Control

by Dana A. Da’na, Mohammad Y. Ashfaq, Woei Jye Lau and Mohammad A. Al-Ghouti

Molecules 2026, 31(10), 1702; https://doi.org/10.3390/molecules31101702 - 18 May 2026

Abstract

This study reports the development of a novel thin-film nanocomposite (TFN) reverse osmosis (RO) membrane with a surface functionalized using graphene oxide (GO) and polydopamine (PDA). GO was synthesized using a modified Hummers’ method and integrated into a PDA-coated commercial RO membrane. The [...] Read more.

This study reports the development of a novel thin-film nanocomposite (TFN) reverse osmosis (RO) membrane with a surface functionalized using graphene oxide (GO) and polydopamine (PDA). GO was synthesized using a modified Hummers’ method and integrated into a PDA-coated commercial RO membrane. The membranes were treated with UV light for varying durations to enable crosslinking of GO nanoparticles to the membranes. The modified membranes showed improved pure water permeability (PWP) and salt rejection compared to the pristine membrane. The resulting RO membrane, which was exposed to 60 min of UV and contained 0.02 g of GO, achieved the best performance, with a PWP of 23.8 L m⁻² h⁻¹ bar⁻¹ and a salt rejection of 96%. Antiscaling and antifouling properties were notably enhanced, as indicated by stable flux under silica scaling and decreased bacterial growth. These results suggest that PDA-GO functionalization is a promising approach for improving membrane durability and efficiency in desalination processes. Full article

(This article belongs to the Special Issue Graphene and Graphene-Related Materials for Energy and Environment: Synthesis and Application)

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16 pages, 958 KB

Open AccessArticle

Novel Cinnamaldehyde Hydrazones: Design, In Silico Evaluation, Synthesis, and Cytotoxic Activity

by Boryana Nikolova-Mladenova, Rositsa Mihaylova and Mariyana Atanasova

Molecules 2026, 31(10), 1701; https://doi.org/10.3390/molecules31101701 - 17 May 2026

Abstract

(1) Background: Cinnamaldehyde exhibits a broad spectrum of biological activities, and its α,β-unsaturated aldehyde scaffold serves as a versatile platform for the design of hydrazone derivatives with improved pharmacological properties. (2) Methods: In this study, eight cinnamaldehyde-based hydrazones were synthesized via a one-step [...] Read more.

(1) Background: Cinnamaldehyde exhibits a broad spectrum of biological activities, and its α,β-unsaturated aldehyde scaffold serves as a versatile platform for the design of hydrazone derivatives with improved pharmacological properties. (2) Methods: In this study, eight cinnamaldehyde-based hydrazones were synthesized via a one-step condensation reaction between cinnamaldehyde and para-substituted acylhydrazides. Prior to synthesis, an in silico assessment of physicochemical, pharmacokinetic, ADME (absorption, distribution, metabolism, elimination), lead-likeness, and drug-likeness properties was conducted using SwissADME, ACD/Labs v. 9.10, and MDL QSAR v2.2.0.0.446 software. Structural characterization by IR, ¹H NMR, ¹³C NMR, and HR ESI–MS confirmed successful formation of the hydrazone linkage. Cytotoxic activity was evaluated using the MTT assay against selected cancer cell lines. (3) Results: All compounds exhibited favorable lead-like characteristics, including suitable molecular weight, moderate lipophilicity, and acceptable predicted ADME profiles. Biological evaluation revealed moderate, structure-dependent antiproliferative activity with clear cell line selectivity. Among the series, compound CA8 showed the most promising profile, displaying the highest cytotoxic activity against T-cell leukemia KE-37 cells (IC₅₀ = 20.3 ± 2.8 μM), comparable to reference drug melphalan (IC₅₀ = 21.40 ± 3.9 μM), and the highest selectivity index (≥19.7). Structure–activity analysis suggests that an amino substituent enhances both potency and selectivity. (4) Conclusions: Overall, these findings identify cinnamaldehyde hydrazones as a promising scaffold for anticancer drug development and provide a strong basis for further structural optimization. Full article

(This article belongs to the Special Issue Synthesis, Characterization, and Biological Evaluation of Small Molecules as Anticancer Agents)

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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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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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