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Molecules

Molecules is a leading international, peer-reviewed, open access journal of chemistry published semimonthly online by MDPI.
Indexed in PubMed | Quartile Ranking JCR - Q2 (Biochemistry and Molecular Biology | Chemistry, Multidisciplinary)

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BNCT (Boron Neutron Capture Therapy) is a binary radiotherapeutic modality in which high LET (Linear Energy Transfer) particles are generated from 10B(n,α)7Li reaction, ideally within boron-loaded tumour cells, so the therapeutic outcome depends critically on the pharmacokinetics and biodistribution of boron carriers. In this review, boron-containing agents for BNCT, with a focus on ADMET (absorption, distribution, metabolism, excretion and toxicity) and model-informed design, were examined. Low-MW (low-molecular-weight) compounds, peptide conjugates, polymeric and nanostructured platforms and cell-based vectors were surveyed and how physicochemical properties, transporter engagement and nano–bio interactions govern tumour uptake, subcellular localisation and normal tissue exposure were discussed. A shift from maximising boron content towards optimising exposure profiles using PET (Positron Emission Tomography), PBK (physiologically based pharmacokinetic) modelling and in silico ADMET tools to define irradiation windows was also discussed. Classical agents such as BPA (Boronophenylalanine) and BSH (Sodium Borocaptate) are contrasted with newer polymeric and metallacarborane-based carriers, with attention to brain penetration, endosomal escape, linker stability, biodegradation and elimination routes, as well as platform-specific toxicities. Incontestably, further progress in BNCT will highly depend on integrating imaging-derived kinetics with PBPK-informed dose planning and engineering subcellularly precise yet degradable carriers, and that ADMET-guided design and spatiotemporal coordination are central to achieving reproducible clinical benefit from BNCT’s spatial selectivity.

10 February 2026

PBPK-informed irradiation windows for BNCT (schematic; not to scale). Illustrative tumour and blood/normal tissue relative 1010 of 10B concentration–time profiles showing how the usable irradiation window depends on time-varying selectivity (e.g., T/B ≥ 3) and an exposure constraint in blood/normal tissue. (Panel A): Favourable window with sustained tumour retention and faster decline in blood/normal tissue. (Panel B): Rapid washout and insufficient selectivity. (Panel C): Delayed window due to prolonged systemic exposure despite high tumour uptake. Thresholds are illustrative and protocol- and agent-specific (Figure 1 is original artwork created by the authors and does not include third-party copyrighted material; therefore, no copyright permission is required).

The Portuguese Atlantic coast harbors a remarkably diverse macroalgal flora, shaped by the intersection of Lusitanian, Mediterranean, and boreal biogeographic influences. This diversity is reflected in the rich repertoire of secondary metabolites produced by local seaweeds, including halogenated compounds, terpenoids, phlorotannins, mycosporine like amino acids, sulfated polysaccharides, and unique phenolic structures. These metabolites exhibit a wide range of bioactivities, antioxidant, anti-inflammatory, antimicrobial, antiviral, antifouling, antitumoral, and neuroprotective, positioning Portuguese seaweeds as promising sources of novel bioactive agents. This review synthesizes the current state of knowledge on the chemical diversity and biological properties of metabolites isolated from seaweeds along the Portuguese Atlantic coast. We examine species-specific metabolite profiles, ecological drivers of chemical variability, and advances in extraction, purification, and structural elucidation. Emerging applications in pharmaceuticals, nutraceuticals, cosmeceuticals, and sustainable biomaterials are discussed, alongside the potential of seaweed derived compounds to support blue bioeconomy development. Finally, we identify research gaps and propose future directions for bioprospecting, metabolomics, and biotechnological exploitation of this underexplored marine resource.

10 February 2026

Gelidium corneum and agar molecule unit.

The Development and Characterization of a Nervonic-Acid-Rich Structured Lipid

  • Guo-Ying Li,
  • Hao-Duo Yang and
  • Yong-Jiang Xu
  • + 4 authors

Nervonic acid (NA), an ultra-long-chain monounsaturated fatty acid, has attracted widespread attention in recent years due to its notable neuroprotective and antioxidant effects. In this study, a structured lipid was developed by enzymatically interesterifying coconut oil, palm stearin, and NA. The effects of lipase type, reaction temperature, time, and enzyme dosage on NA incorporation were investigated. The highest NA content in the structured lipid was achieved under optimized conditions: a reaction temperature of 64.6 °C, a reaction time of 7.17 h, and an enzyme dosage of 8.46%. Subsequently, a machine learning model was constructed to predict the sliding melting point. The NA-rich structured lipid, designed and prepared for use as a plastic fat, comprised 59.34% unsaturated fatty acids (46.76% NA) and exhibited β’ crystal polymorphism. This combined experimental and computational approach is a reliable strategy for preparing functional structured lipids.

10 February 2026

Effect of (a) lipase type, (b) reaction temperature, (c) reaction time, and (d) enzyme loading on NA content in enzymatically synthesized structured lipids. Data are presented as mean ± SEM (n = 3). Statistical significance was determined via one-way ANOVA followed by Tukey’s post hoc test (ns, not significant, p > 0.05; * p < 0.05; ** p < 0.01; *** p  < 0.001).

Near-critical and supercritical carbon dioxide (SC-CO2) is extensively utilized in high-pressure separation, extraction, polymer processing, and carbon capture and utilization (CCU) technologies owing to its tunable density, low viscosity, high diffusivity, and environmentally benign nature. Reliable phase equilibrium data are indispensable for process design and optimization, especially in the near-critical region characterized by pronounced non-idealities, high compressibility, and density fluctuations. This review synthesizes experimental phase behaviour studies for binary mixtures of CO2 with diverse components, including hydrocarbons, alcohols, ethers, esters, ketones, water, monomers/polymers, ionic liquids (ILs), and deep eutectic solvents (DESs), compiling extensive vapour–liquid equilibrium (VLE), liquid–liquid equilibrium (LLE), and critical data across industrially relevant pressure (up to 40 MPa) and temperature (up to 400 K) ranges. It critically evaluates analytical (sampling and non-sampling) and synthetic methodologies, addressing challenges in CO2-rich phase handling, depressurization artefacts, and near-critical phenomena, while assessing data consistency against established reliability criteria. Key trends emerge, such as enhanced solubility with increasing pressure and CO2 density, chain-length dependencies in hydrocarbons and alcohols, and Lewis acid–base interactions driving solvation in polar systems. The review highlights gaps in multicomponent data and proposes integrating high-quality experiments with advanced thermodynamic modelling to enhance predictive accuracy. Future directions emphasize high-precision in situ techniques, expanded datasets for complex mixtures, and novel CO2-philic solvents to advance sustainable SC-CO2 applications.

10 February 2026

Chemical reactions and industrial applications of supercritical fluids.

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Molecules - ISSN 1420-3049