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Carnosine (β-alanyl-L-histidine) is a naturally occurring endogenous dipeptide and an over-the-counter food supplement with a well-demonstrated multimodal mechanism of action that includes the detoxification of reactive oxygen and nitrogen species, the down-regulation of the production of pro-inflammatory mediators, the inhibition of aberrant protein formation, and the modulation of cells in the peripheral (macrophages) and brain (microglia) immune systems. Since its discovery more than 100 years ago, a plethora of in vivo preclinical studies have been carried out; however, there is still substantial heterogeneity regarding the route of administration, the dosage, the duration of the treatment, and the animal model selected, underlining the urgent need for "coordinated/aligned" preclinical studies laying the foundations for well-defined future clinical trials. The main aim of the present position paper is to critically and concisely consider these key points and open a discussion on the possible "alignment" for future studies, with the goal of validating the full therapeutic potential of this intriguing molecule. [ABSTRACT FROM AUTHOR]

MXene‐based thermal camouflage materials have gained increasing attention due to their low emissivity, however, the poor anti‐oxidation restricts their potential applications under complex environments. Various modification methods and strategies, e.g., the addition of antioxidant molecules and fillers have been developed to overcome this, but the realization of long‐term, reliable thermal camouflage using MXene network (coating) with excellent comprehensive performance remains a great challenge. Here, a MXene‐based hybrid network comodified with hyaluronic acid (HA) and hyperbranched polysiloxane (HSi) molecules is designed and fabricated. Notably, the presence of appreciated HA molecules restricts the oxidation of MXene sheets without altering infrared stealth performance, superior to other water‐soluble polymers; while the HSi molecules can act as efficient cross‐linking agents to generate strong interactions between MXene sheets and HA molecules. The optimized MXene/HA/HSi composites exhibit excellent mechanical flexibility (folded into crane structure), good water/solvent resistance, and long‐term stable thermal camouflage capability (with low infrared emissivity of ≈0.29). The long‐term thermal camouflage reliability (≈8 months) under various outdoor weathers and the scalable coating capability of the MXene‐coated textile enable them to disguise the IR signal of various targets in complex environments, indicating the great promise of achieved material for thermal camouflage, IR stealth, and counter surveillance. [ABSTRACT FROM AUTHOR]

The aim of the present study was to evaluate the suitability of a nested PCR-DGGE (denaturing gradient gel electrophoresis) method for the detection of Desulfovibrionales-related sulfate-reducing bacteria (SRB) from paper mill samples. The samples were also analyzed with culturing. SRB cause/enhance industrial problems, namely creation of foul-smelling gases (hydrogen sulfide) and biological corrosion, and so far there has not been a simple method to study these bacteria in paper mill laboratories. In our study, culturing was able to detect Desulfovibrionales-related bacteria from two different white waters, two different brokes, pulp, clay, and slime. Out of the isolated Desulfovibrionales, 23 enrichment cultures were further characterized with Desulfovibrionales-selective PCR-DGGE. An identical Desulfovibrio species sequence was found from paper machine I (broke I, slime, and pulp) and from paper machine II (broke II and white water II), suggesting an in-house contamination with the same strain. Desulfovibrionales-selective PCR-DGGE was also performed from DNA templates extracted directly from the paper mill samples. The DGGE profiles derived from the samples without prior enrichment were more diverse and the sequenced amplicons proved to belong to the Desulfovibrionales order. Moreover, molecular techniques were able to detect Desulfovibrionales-related bacteria from calcium carbonate samples whereas culture did not. Altogether, the nested PCR-DGGE method used in this study was suitable for the detection of Desulfovibrionales-related SRB directly from different paper mill samples and it could be used for the rapid identification of SRB-contaminated industrial sites and, when combined with sequencing, for tracing of the contamination routes. [ABSTRACT FROM AUTHOR]

Purification of wastewater from paper factory was attempted by superconducting high gradient magnetic separation (HGMS) both in laboratory scale and pilot-plant scale experiments. Magnetite and some kinds of iron hydroxide particles were used as scavenging materials for suspended substances (SS) and organic dye molecules included in wastewater. The chemical oxygen demand (COD value) was used as a measure of purification of the wastewater. Optimum dosage of the scavenger was examined. Model wastewater was also prepared and tested in order to elucidate the mechanism of adsorption of the organic materials onto the scavenging particles. The obtained results showed that the wastewater was successfully purified by HGMS both in a laboratory scale and a pilot-plant scale. The apparatus modifications of magnetic filters and flow path were also made to accomplish the purification system for the practical use. The results can allow us to promote a scale-up design for greater capacity of the treatment of wastewater. [ABSTRACT FROM AUTHOR]

In vitro 3D culture is an important model for tissues in vivo. Cells in different locations of 3D tissues are physiologically different, because they are exposed to different concentrations of oxygen, nutrients, and signaling molecules, and to other environmental factors (temperature, mechanical stress, etc). The majority of high-throughput assays based on 3D cultures, however, can only detect the average behavior of cells in the whole 3D construct. Isolation of cells from specific regions of 3D cultures is possible, but relies on low-throughput techniques such as tissue sectioning and micromanipulation. Based on a procedure reported previously ("cells-in-gels-in-paper" or CiGiP), this paper describes a simple method for culture of arrays of thin planar sections of tissues, either alone or stacked to create more complex 3D tissue structures. This procedure starts with sheets of paper patterned with hydrophobic regions that form 96 hydrophilic zones. Serial spotting of cells suspended in extracellular matrix (ECM) gel onto the patterned paper creates an array of 200 micron-thick slabs of ECM gel (supported mechanically by cellulose fibers) containing cells. Stacking the sheets with zones aligned on top of one another assembles 96 3D multilayer constructs. De-stacking the layers of the 3D culture, by peeling apart the sheets of paper, "sections" all 96 cultures at once. It is, thus, simple to isolate 200-micron-thick cell-containing slabs from each 3D culture in the 96-zone array. Because the 3D cultures are assembled from multiple layers, the number of cells plated initially in each layer determines the spatial distribution of cells in the stacked 3D cultures. This capability made it possible to compare the growth of 3D tumor models of different spatial composition, and to examine the migration of cells in these structures. [ABSTRACT FROM AUTHOR]

The article announces the winners of the Molecules Best Paper Award 2013 in the U.S., including Thomas J. Schmidt, Reto Brun, and Holger Trojan.

The suggestion that the paper by Naef and Acree is the first one with the capability to treat "any molecule under the sun" is simply totally incorrect. In Ref. [[7]] (Neaf and Acree), reference to GC methods are only the previous publications by Naef and Acree. 10.3390/molecules25051147 7 Naef R., Acree W.E. Jr. Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K. References 1 Naef R., Acree W.E. Jr. Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules. [Extracted from the article]

The present comment concerns some doubtful results included in the above papers. [ABSTRACT FROM AUTHOR]

A database of thermally activated delayed fluorescent (TADF) molecules was automatically generated from the scientific literature. It consists of 25,482 data records with an overall precision of 82%. Among these, 5,349 records have chemical names in the form of SMILES strings which are represented with 91% accuracy; these are grouped in a subsidiary database. Each data record contains one of the following four properties: maximum emission wavelength (λEM), photoluminescence quantum yield (PLQY), singlet-triplet energy splitting (ΔEST), and delayed lifetime (τD). The databases were created through text mining using ChemDataExtractor, a chemistry-aware natural-language-processing toolkit, which has been adapted for TADF research. The text-mined corpus consisted of 2,733 papers from the Royal Society of Chemistry and Elsevier. To the best of our knowledge, these databases are the first databases that have been auto-generated for TADF molecules from existing publications. The databases have been publicly released for experimental and computational applications in the TADF research field. [ABSTRACT FROM AUTHOR]

The document titled "Advances in Amylases—What's Going on?" provides an overview of the classification and research on amylolytic enzymes, specifically α-amylases. It discusses the classification of α-amylase families within the CAZy database, highlighting GH13 and GH57 as the main families, and mentions the existence of subfamilies within GH13. The document also mentions a special issue of the journal Molecules, titled "Advances in Amylases," which includes thirteen papers covering various aspects of amylolytic enzymes. The papers discuss topics such as enzyme hydrolysis of starch granules, inactivation of α-amylase, protein content in rice flour, and the structure and function of different α-amylase subfamilies. The document concludes by expressing appreciation to the contributors and reviewers of the special issue. This article by Štefan Janeček explores the topic of molecules and their properties, providing an in-depth analysis of various types of molecules, their structures, functions, and interactions. It emphasizes the importance of understanding molecules in fields such as chemistry, biology, and medicine. The article is a valuable resource for library patrons conducting research on molecular science and its applications. [Extracted from the article]

A drug molecule is a substance that changes an organism's mental or physical state. Every approved drug has an indication, which refers to the therapeutic use of that drug for treating a particular medical condition. While the Large Language Model (LLM), a generative Artificial Intelligence (AI) technique, has recently demonstrated effectiveness in translating between molecules and their textual descriptions, there remains a gap in research regarding their application in facilitating the translation between drug molecules and indications (which describes the disease, condition or symptoms for which the drug is used), or vice versa. Addressing this challenge could greatly benefit the drug discovery process. The capability of generating a drug from a given indication would allow for the discovery of drugs targeting specific diseases or targets and ultimately provide patients with better treatments. In this paper, we first propose a new task, the translation between drug molecules and corresponding indications, and then test existing LLMs on this new task. Specifically, we consider nine variations of the T5 LLM and evaluate them on two public datasets obtained from ChEMBL and DrugBank. Our experiments show the early results of using LLMs for this task and provide a perspective on the state-of-the-art. We also emphasize the current limitations and discuss future work that has the potential to improve the performance on this task. The creation of molecules from indications, or vice versa, will allow for more efficient targeting of diseases and significantly reduce the cost of drug discovery, with the potential to revolutionize the field of drug discovery in the era of generative AI. [ABSTRACT FROM AUTHOR]

Medulloblastoma (MB) is a highly malignant childhood brain tumor. Group 3 MB (Gr3 MB) is considered to have the most metastatic potential, and tailored therapies for Gr3 MB are currently lacking. Gr3 MB is driven by PRUNE-1 amplification or overexpression. In this paper, we found that PRUNE-1 was transcriptionally regulated by lysine demethylase LSD1/KDM1A. This study aimed to investigate the therapeutic potential of inhibiting both PRUNE-1 and LSD1/KDM1A with the selective inhibitors AA7.1 and SP-2577, respectively. We found that the pharmacological inhibition had a substantial efficacy on targeting the metastatic axis driven by PRUNE-1 (PRUNE-1-OTX2-TGFβ-PTEN) in Gr3 MB. Using RNA seq transcriptomic feature data in Gr3 MB primary cells, we provide evidence that the combination of AA7.1 and SP-2577 positively affects neuronal commitment, confirmed by glial fibrillary acidic protein (GFAP)-positive differentiation and the inhibition of the cytotoxic components of the tumor microenvironment and the epithelial–mesenchymal transition (EMT) by the down-regulation of N-Cadherin protein expression. We also identified an impairing action on the mitochondrial metabolism and, consequently, oxidative phosphorylation, thus depriving tumors cells of an important source of energy. Furthermore, by overlapping the genomic mutational signatures through WES sequence analyses with RNA seq transcriptomic feature data, we propose in this paper that the combination of these two small molecules can be used in a second-line treatment in advanced therapeutics against Gr3 MB. Our study demonstrates that the usage of PRUNE-1 and LSD1/KDM1A inhibitors in combination represents a novel therapeutic approach for these highly aggressive metastatic MB tumors. [ABSTRACT FROM AUTHOR]

While a country-western song title may seem out of place in a I Molecules i Editorial, the words nevertheless seem most appropriate to define the journal's trajectory since volume 1 was published in 1996, to the occasion we now aim to celebrate with the Special Issue being announced herein. 1 Kulkarni B.A., Chattopadhyay S., Chattopadhyay A., Mamdapur V.R. Synthesis of the demospongic compounds, (6Z,11Z)-octadecadienoic acid and (6Z,11Z)-eicosadienoic acid. [Extracted from the article]

Biophysical models can predict the behavior of cell cultures including 3D cell aggregates (3DCAs), thereby reducing the need for costly and time-consuming experiments. Specifically, mass transfer models enable studying the transport of nutrients, oxygen, signaling molecules, and drugs in 3DCA. These models require the defining of boundary conditions (BC) between the 3DCA and surrounding medium. However, accurately modeling the BC that relates the inner and outer boundary concentrations at the border between the 3DCA and the medium remains a challenge that this paper addresses using both theoretical and experimental methods. The provided biophysical analysis indicates that the concentration of molecules inside boundary is higher than that at the outer boundary, revealing an amplification factor that is confirmed by a particle-based simulator (PBS). Due to the amplification factor, the PBS confirms that when a 3DCA with a low concentration of target molecules is introduced to a culture medium with a higher concentration, the molecule concentration in the medium rapidly decreases. The theoretical model and PBS simulations were used to design a pilot experiment with liver spheroids as the 3DCA and glucose as the target molecule. Experimental results agree with the proposed theory and derived properties. [ABSTRACT FROM AUTHOR]

Ferritin (Ft) is a protein with a peculiar three-dimensional architecture. It is characterized by a hollow cage structure and is responsible for iron storage and detoxification in almost all living organisms. It has attracted the interest of the scientific community thanks to its appealing features, such as its nano size, thermal and pH stability, ease of functionalization, and low cost for large-scale production. Together with high storage capacity, these properties qualify Ft as a promising nanocarrier for the development of delivery systems for numerous types of biologically active molecules. In this paper, we introduce the basic structural and functional aspects of the protein, and summarize the methods employed to load bioactive molecules within the ferritin nanocage. [ABSTRACT FROM AUTHOR]

The article discusses a group contribution (GC) method used to calculate the partition coefficients of organic molecules. The GC method assumes that certain aspects of chemical groups are consistent across different molecules. The authors of the article criticize previous publications by Naef and Acree for overlooking relevant research and not providing a rebuttal. They also compare Naef and Acree's results on the octanol-water partition coefficient to previous studies and highlight the limitations of their method. The authors suggest that Naef and Acree's claims of unmatched versatility are not supported by the literature. [Extracted from the article]

In remote sensing applications, such as differential optical absorption spectroscopy (DOAS), atmospheric scattering processes need to be considered. After inelastic scattering on N2 and O2 molecules, the scattered photons occur as additional intensity at a different wavelength, effectively leading to filling-in of both solar Fraunhofer lines and absorptions of atmospheric constituents. Measured spectra in passive DOAS applications are typically corrected for rotational Raman scattering (RRS), also called Ring effect, which represents the main contribution to inelastic scattering. In contrast to that, vibrational Raman scattering (VRS) of N2 and O2 has often been thought to be negligible, but also contributes. Consequences of VRS are red-shifted Fraunhofer structures in scattered light spectra and filling-in of Fraunhofer lines, additional to RRS. We describe how to calculate VRS correction spectra in analogy to the Ring spectrum. We discuss further the impact of VRS cross-sections for O2 and N2 on passive DOAS measurements. The relevance of VRS is shown for the first time in spectral evaluations of Multi-Axis DOAS data. This measurement data yields in agreement with calculated scattering cross-sections, that the observed VRS cross-section amounts to 2.2±0.4% of the cross-section of RRS under tropospheric conditions. It is concluded, that this phenomenon has to be included in the spectral evaluation of weak absorbers as it reduces the measurement error significantly and can cause apparent differential optical depth of up to 2.5 × 10-4. Its influence on the spectral retrieval of IO, Glyoxal, water vapour and NO2 in the blue wavelength range is evaluated. For measurements with a large Ring signal a significant and systematic bias of NO2 dSCDs up to (-3.8±0.4) × 1014 molec cm-2 at low elevation angles is observed if this effect is not considered. [ABSTRACT FROM AUTHOR]

Our new density functional theory calculations by Gaussian reproduce the bond lengths and Raman spectra of a number of model tetrahedral Si and P compounds [the ten compounds in the SiHxD4−x and SiFxCl4−x (x = 0–4) series, and the tetramer P4O10]. The number of symmetric A1 peaks is determined by group theory, and the center of mass is especially important for the assignment of the three A1 peaks for P4O10 to the two P–O stretches and the O–P–O bend. Additional Gaussian calculations on isolated C3v PO4 tetrahedra, using the P–O bond lengths and O–P–O bond angles from the P4O10 optimization, also reproduce the three peak P4O10 Raman spectra and provide an important guide to the assignment of the two low energy peaks at ∼500 and ∼700 cm−1 to the P–BO (BO = P–O–P) stretch and BO–P–BO bend, respectively, in contrast to all earlier assignments. In the SiFxCl4−x series, there is a regular increase in the Si–F A1 frequency and a decrease in the Si–Cl A1 frequency across the series. Similar trends are seen in the SiClx(CH3)4−x series, and these trends are due to changes in the electron densities in the tetrahedron when an electronegative F or Cl is replaced by a less electronegative Cl or CH3, as measured by previous Si 2p, F 1s, Cl 2p, and C 1s x-ray photoelectron spectroscopy. These considerations serve as a guide for the interpretation of the Raman spectra of silicate glasses in Paper II [Bancroft et al., AIP Adv. 13, 125216 (2023)]. [ABSTRACT FROM AUTHOR]

This document is a list of contributions to a special issue titled "Molecules from Side Reactions II" in the journal Molbank. The special issue focuses on the synthesis and characterization of molecules obtained from unexpected and unpredictable synthetic routes. The research on side products is important as they can lead to new syntheses and provide insights into reaction mechanisms. The special issue includes 17 papers, with Italy contributing the most research. The topics covered in the special issue include the synthesis of heterocycles, carbohydrates, modified nucleosides, mechanisms of reactions, green chemistry, and chemistry of natural substances. The document also acknowledges the rigorous review process and the support of the editor-in-chief and editorial office staff. [Extracted from the article]

This paper evaluates the agreement between stratospheric NO2 retrievals from infrared limb sounders (MIPAS and HIRDLS) and solar UV/VIS backscatter sensors (OMI, SCIAMACHY limb and nadir) over the 2005-2007 period and across the sea- sons. The observational agreement is contrasted with the representation of NO2 profiles in 3-D chemical transport models such as the Whole Atmosphere Community Climate Model (SD-WACCM) and TM4. A conclusion central to this work is that the definition of a reference for stratospheric NO2 columns formed by consistent agreement among SCIAMACHY, MIPAS and HIRDLS limb records (all of which agree to within 0.25 × 1015 moleculescm-2 or better than 10%) allows us to draw attention to relative errors in other datasets, e.g.: (1) the WACCM model overestimates NO2 densities in the extratropical lower stratosphere, particularly over northern latitudes by up to 35% relative to limb observations, and (2) there are remarkable discrepancies between stratospheric NO2 column estimates from limb and nadir techniques, with a characteristic seasonal and latitude dependent pattern. We find that SCIAMACHY nadir and OMI stratospheric columns show overall biases of -0.6 × 1015 moleculescm-2 (-20 %) and +0.6 × 1015 moleculescm-2 (+20 %) relative to limb observations. It is highlighted that biases in nadir stratospheric columns are not expected to affect tropospheric retrievals significantly, and that they can be attributed to errors in the total slant column density, either related to algorithmic or instrumental effects. In order to obtain accurate and long time series of stratospheric NO2, a critical evaluation of the currently used Differential Optical Absorption Spectroscopy (DOAS) approaches to nadir retrievals becomes essential, as well as their agreement to limb and ground-based observations, particularly now that limb techniques are giving way to nadir observations as the next generation of climate and air quality monitoring instruments pushes forth. [ABSTRACT FROM AUTHOR]