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The TOXIN knowledge graph: supporting animal-free risk assessment of cosmetics.
Database (Oxford)
January 2025
Department of In Vitro Toxicology and Dermato-Cosmetology (IVTD), Vrije Universiteit Brussel, Laarbeeklaan 103, Brussels 1090, Belgium.
The European Union's ban on animal testing for cosmetic products and their ingredients, combined with the lack of validated animal-free methods, poses challenges in evaluating their potential repeated-dose organ toxicity. To address this, innovative strategies like Next-Generation Risk Assessment (NGRA) are being explored, integrating historical animal data with new mechanistic insights from non-animal New Approach Methodologies (NAMs). This paper introduces the TOXIN knowledge graph (TOXIN KG), a tool designed to retrieve toxicological information on cosmetic ingredients, with a focus on liver-related data.
View Article and Find Full Text PDFSelf-Assembled Oligomers Facilitate Amino Acid-Driven CO Capture at the Air-Aqueous Interface.
J Phys Chem B
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Direct air capture of CO using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO through the air-aqueous interface. Our recent study showed a marked improvement in CO capture by introducing CO-permeable oligo-dimethylsiloxane (ODMS-MIM) oligomers with cationic (imidazolium, MIM) headgroups. In this work, we have employed all-atom molecular dynamics simulations in combination with subensemble analysis using network theory to provide a detailed molecular picture of the behavior of CO and the glycinate anions (Gly) at the ODMS-MIM decorated air-aqueous interfaces.
View Article and Find Full Text PDFComputational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.
Mol Pharm
January 2025
Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc, Šlechtitelů 27, 779 00 Olomouc, Czech Republic.
Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can safely deliver APIs not soluble in water, those with otherwise strong adverse effects, or very fragile ones such as nucleic acids. However, for the rational design of LNCs, a detailed understanding of the composition-structure-function relationships is missing.
View Article and Find Full Text PDFDesign strategies and biomedical applications of organic NIR-IIb fluorophores.
Chem Commun (Camb)
January 2025
Marshall Laboratory of Biomedical Engineering, International Cancer Center, Guangdong Key Laboratory for Biomedical Measurements and Ultrasound Imaging, Laboratory of Evolutionary Theranostics (LET), School of Biomedical Engineering, Shenzhen University Medical School, Shenzhen University, Shenzhen 518055, China.
The introduction of fluorescence imaging (FLI) in near-infrared II sub-channels (NIR-IIb, 1500-1700 nm) has revolutionized the ability to explore complex patho-physiological settings . Despite the transformative potentials, the development of organic NIR IIb dyes encounters considerable difficulties, and only a limited number of such fluorophores have been developed so far. This review systematically introduces design strategies of organic NIR-IIb fluorophores classified by molecular scaffolds, mainly including cyanine dyes and D-A-D small molecule dyes.
View Article and Find Full Text PDFQuantifying the Chirality of Vibrational Modes in Helical Molecular Chains.
Phys Rev Lett
December 2024
Tel Aviv University, University of Pennsylvania, Department of Chemistry, Philadelphia, Pennsylvania 19104, USA and School of Chemistry, Tel Aviv 69978, Israel.
Chiral phonons have been proposed to be involved in various physical phenomena, yet the chirality of molecular normal modes has not been well defined mathematically. Here we examine two approaches for assigning and quantifying the chirality of molecular normal modes in double-helical molecular wires with various levels of twist. First, associating with each normal mode a structure obtained by imposing the corresponding motion on a common origin, we apply the continuous chirality measure (CCM) to quantitatively assess the relationship between the chirality-weighted normal mode spectrum and the chirality of the underlying molecular structure.
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