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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]

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 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]

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]

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]

Research Highlights: Long-term exposure of paper birch to elevated carbon dioxide (CO2) and ozone (O3) modified metabolite content of over-wintering buds, but no evidence of reduced freezing tolerance was found. Background and Objectives: Atmospheric change may affect the metabolite composition of over-wintering buds and, in turn, impact growth onset and stress tolerance of perennial plant species in spring. Materials and Methods: Low molecular weight compounds of paper birch (Betula papyrifera) buds, including lipophilic, polar and phenolic compounds were analyzed, and freezing tolerance (FT) of the buds was determined prior to bud break after 11 growing seasons exposure of saplings to elevated concentrations of CO2 (target concentration 560 µL L−1) and O3 (target concentration 1.5 × ambient) at the Aspen FACE (Free-Air CO2 and O3 Enrichment) facility. Results: The contents of lipophilic and phenolic compounds (but not polar compounds) were affected by elevated CO2 and elevated O3 in an interactive manner. Elevated O3 reduced the content of lipids and increased that of phenolic compounds under ambient CO2 by reallocating carbon from biosynthesis of terpenoids to that of phenolic acids. In comparison, elevated CO2 had only a minor effect on lipophilic and polar compounds, but it increased the content of phenolic compounds under ambient O3 by increasing the content of phenolic acids, while the content of flavonols was reduced. Conclusions: Based on the freezing test and metabolite data, there was no evidence of altered FT in the over-wintering buds. The impacts of the alterations of bud metabolite contents on the growth and defense responses of birches during early growth in spring need to be uncovered in future experiments. [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]

This article concerns the spasmolytic activities of some novel 1,3-disubstituted 3,4-dihydroisoquinolines. These compounds can be evaluated as potential therapeutic candidates according to Lipinski's rule of five, showing high gastrointestinal absorption and the ability to cross the blood–brain barrier, which is a very important parameter in the drug discovery processes. In silico simulation predicted smooth muscle relaxant activity for all the compounds. Since smooth muscle contractile failure is a characteristic feature of many disorders, in the current paper, we concentrate on the parameters of the spontaneous contractile responses of smooth muscle (SM) cells compared to the well-known drug mebeverine. Two of the newly synthesized substances can be identified as essential modulating regulators and potentially used as therapeutic molecules. One of these molecules also showed significant DPPH antioxidant activity compared to rutin. [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]

Recently, increasing attention of researchers in the field of membrane technology has been paid to the development of membranes based on biopolymers. One of the well-proven polymers for the development of porous membranes is cellulose acetate (CA). This paper is devoted to the study of the influence of different parameters on ultrafiltration CA membrane formation and their transport properties, such as the variation in coagulation bath temperature, membrane shrinkage (post-treatment at 80 °C), introduction to casting CA solution of polymers (polyethylene glycol (PEG), polysulfone (PS), and Pluronic F127 (PL)) and carbon nanoparticles (SWCNTs, MWCNTs, GO, and C60). The structural and physicochemical properties of developed membranes were studied by scanning electron and atomic force microscopies, Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, and contact angle measurements. The transport properties of developed CA-based membranes were evaluated in ultrafiltration of bovine serum albumin (BSA), dextran 110 and PVP K-90. All developed membranes rejected 90% compounds with a molecular weight from ~270,000 g/mol. It was shown that the combination of modifications (addition of PEG, PS, PL, PS-PL, and 0.5 wt% C60) led to an increase in the fluxes and BSA rejection coefficients with slight decrease in the flux recovery ratio. These changes were due to an increased macrovoid number, formation of a more open porous structure and/or thinner top selective, and decreased surface roughness and hydrophobization during C60 modification of blend membranes. Optimal transport properties were found for CA-PEG+C60 (the highest water—394 L/(m2h) and BSA—212 L/(m2h) fluxes) and CA-PS+C60 (maximal rejection coefficient of BSA—59%) membranes. [ABSTRACT FROM AUTHOR]

The Wiener index is one of the most classic and widely used indicators in topology. It reflects the average distance of any node pair in the graph. It not only makes the boundaries of given graphs clearer but also continuously generates topological indices that are more suitable for new fields, such as the Gutman index. The Wiener index and Gutman index are two important topological indices, which are commonly used to describe the characteristics of molecular structure. They are closely related to the physical and chemical properties of molecular compounds. And they are widely used to predict the physical and chemical properties and biological activity of molecular compounds. In this paper, we study the vertex Gutman index and Gutman index and describe the structural characteristics of all cases of two simple cycles intersecting. We comprehensively analyze the Gutman index and vertex Gutman index in these cases in detail by means of classification discussion and analogical reasoning and characterize their maximum and minimum accordingly. [ABSTRACT FROM AUTHOR]

Revealing the interaction mechanisms between anticancer drugs and target DNA molecules at the single-molecule level is a hot research topic in the interdisciplinary fields of biophysical chemistry and pharmaceutical engineering. When fluorescence imaging technology is employed to carry out this kind of research, a knotty problem due to fluorescent dye molecules and drug molecules acting on a DNA molecule simultaneously is encountered. In this paper, based on self-made novel solid active substrates NpAA/(ZnO-ZnCl2)/AuNPs, we use a surface-enhanced Raman spectroscopy method, inverted fluorescence microscope technology, and a molecular docking method to investigate the action of the fluorescent dye YOYO-1 and the drug DOX on calf thymus DNA (ctDNA) molecules and the influencing effects and competitive relationships of YOYO-1 on the binding properties of the ctDNA-DOX complex. The interaction sites and modes of action between the YOYO-1 and the ctDNA-DOX complex are systematically examined, and the DOX with the ctDNA-YOYO-1 are compared, and the impact of YOYO-1 on the stability of the ctDNA-DOX complex and the competitive mechanism between DOX and YOYO-1 acting with DNA molecules are elucidated. This study has helpful experimental guidance and a theoretical foundation to expound the mechanism of interaction between drugs and biomolecules at the single-molecule level. [ABSTRACT FROM AUTHOR]

Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube. [ABSTRACT FROM AUTHOR]

Many industrial processes, several natural processes involving non-living matter, and all the processes occurring within living organisms take place in solution. This means that the molecules playing active roles in the processes are present within another medium, called solvent. The solute molecules are surrounded by solvent molecules and interact with them. Understanding the nature and strength of these interactions, and the way in which they modify the properties of the solute molecules, is important for a better understanding of the chemical processes occurring in solution, including possible roles of the solvent in those processes. Computational studies can provide a wealth of information on solute–solvent interactions and their effects. Two major models have been developed to this purpose: a model viewing the solvent as a polarisable continuum surrounding the solute molecule, and a model considering a certain number of explicit solvent molecules around a solute molecule. Each of them has its advantages and challenges, and one selects the model that is more suitable for the type of information desired for the specific system under consideration. These studies are important in many areas of chemistry research, from the investigation of the processes occurring within a living organism to drug design and to the design of environmentally benign solvents meant to replace less benign ones in the chemical industry, as envisaged by the green chemistry principles. The paper presents a quick overview of the modelling approaches and an overview of concrete studies, with reference to selected crucial investigation themes. [ABSTRACT FROM AUTHOR]

This correction notice addresses inaccuracies in an article about two products used in the animal breeding industry in China. The names of the products and a picture were incorrectly used, and the term "impurity" should be replaced with "trace components." The correction provides the accurate names of the products and clarifies their use as safe and effective Chinese veterinary medicine. Additionally, errors in figures and sample preparation information are corrected. The scientific conclusions of the article remain unaffected by these changes. [Extracted from the article]

The natural product Desmosdumotin D (hereafter referred to as Des-D), isolated from the plant Desmos dumosus, showed potent anti-HIV activity. However, the subsequent pharmacological activity and clinical studies are limited due to the low content of Des-D in the plant. Therefore, the total synthesis path of Des-D was optimized in this paper, and the total yield was increased from 4.4% to 11.9%. Additionally, twelve analogues were obtained following the synthesis route of Des-D. The anti-HIV activity evaluation results in vitro showed that Des-D had the highest activity, with an IC50 value of 13.6 μM, and compounds 17 and 11 had the lowest anti-HIV activity, with IC50 values of 101.3 μM and 161.0 μM, respectively. Through the molecular docking of compounds Des-D and 17 with HIV-IN, the results show that phenolic hydroxyl groups and two benzene rings interact with HIV-IN and are possible pharmacodynamic groups. [ABSTRACT FROM AUTHOR]

The piperazine moiety is often found in drugs or in bioactive molecules. This widespread presence is due to different possible roles depending on the position in the molecule and on the therapeutic class, but it also depends on the chemical reactivity of piperazine-based synthons, which facilitate its insertion into the molecule. In this paper, we take into consideration the piperazine-containing drugs approved by the Food and Drug Administration between January 2011 and June 2023, and the synthetic methodologies used to prepare the compounds in the discovery and process chemistry are reviewed. [ABSTRACT FROM AUTHOR]

In past years, optical lattices have been demonstrated as an excellent platform for making, understanding, and controlling quantum matters at nonlinear and fundamental quantum levels. Shrinking experimental observations include matter-wave gap solitons created in ultracold quantum degenerate gases, such as Bose–Einstein condensates with repulsive interaction. In this paper, we theoretically and numerically study the formation of one-dimensional gap soliton molecules and clusters in ultracold coherent atom ensembles under electromagnetically induced transparency conditions and trapped by an optical lattice. In numerics, both linear stability analysis and direct perturbed simulations are combined to identify the stability and instability of the localized gap modes, stressing the wide stability region within the first finite gap. The results predicted here may be confirmed in ultracold atom experiments, providing detailed insight into the higher-order localized gap modes of ultracold bosonic atoms under the quantum coherent effect called electromagnetically induced transparency. [ABSTRACT FROM AUTHOR]

This paper discusses the state of advancement in the development of spectroscopic methods based on the use of mid (proper) infrared radiation in the context of applications in various fields of science and technology. The authors drew attention to the most important solutions specific to both spectroscopy itself (ATR technique) and chemometric data processing tools (PCA and PLS models). The objective of the current paper is to collect and consistently present information on various aspects of FT-IR spectroscopy, which is not only a well-known and well-established method but is also continuously developing. The innovative aspect of the current review is to show FT-IR's great versatility that allows its applications to solve and explain issues from both the scientific domain (e.g., hydrogen bonds) and practical ones (e.g., technological processes, medicine, environmental protection, and food analysis). Particular attention was paid to the issue of hydrogen bonds as key non-covalent interactions, conditioning the existence of living matter and determining the number of physicochemical properties of various materials. Since the role of FT-IR spectroscopy in the field of hydrogen bond research has great significance, a historical outline of the most important qualitative and quantitative hydrogen bond theories is provided. In addition, research on selected unconventional spectral effects resulting from the substitution of protons with deuterons in hydrogen bridges is presented. The state-of-the-art and originality of the current review are that it presents a combination of uses of FT-IR spectroscopy to explain the way molecules vibrate and the effects of those vibrations on macroscopic properties, hence practical applications of given substances. [ABSTRACT FROM AUTHOR]

In this paper, we aim to evaluate the efficacy of antidiabetic cardioprotective molecules such as Sodium-Glucose Cotransporter-2 Inhibitors (SGLT-2i) and Glucagon-like Peptide 1 Receptor Agonists (GLP-1 RAs) when used with other glucose-lowering drugs, lipid-lowering, and blood pressure (BP)-lowering drugs in a real-life setting. A retrospective, observational study on 477 patients admitted consecutively in 2019 to the outpatient clinic of a tertiary care unit for Diabetes Mellitus was conducted. Body mass index (BMI), blood pressure (BP) (both systolic and diastolic), and metabolic parameters, as well as A1c hemoglobin, fasting glycaemia and lipid profile, including total cholesterol (C), HDL-C, LDL-C and triglycerides), were evaluated at baseline and two follow-up visits were scheduled (6 months and 12 months) in order to assess the antidiabetic medication efficacy. Both SGLT-2i and GLP-1 RAs were efficient in terms of weight control reflected by BMI; metabolic control suggested by fasting glycaemia and A1c; and the diastolic component of BP control when comparing the data from the 6 and 12-month visits to the baseline, and when comparing the 12-month visit to the 6-month visit. Moreover, when comparing SGLT-2i and GLP-1 RAs with metformin, there are efficacy data for SGLT-2i at baseline in terms of BMI, fasting glycaemia, and HbA1c. In this retrospective study, both classes of cardioprotective molecules, when used in conjunction with other glucose-lowering, antihypertensive, and lipid-lowering medications, appeared to be efficient in a real-life setting for the management of T2DM. [ABSTRACT FROM AUTHOR]

The paper presents the data on lipid fraction extraction from the raw fat of hibernating hunting animals. The processing of valuable raw materials must be maximized. For this purpose, various methods of rendering are used. As a result of temperature exposure, the protein part of raw fat undergoes significant changes. The protein denatures under the influence of temperature, and the dross formed during the rendering process absorbs and retains up to 30% of the fat. The authors propose using proteolytic enzyme preparations for a more complete extraction of fats, as the enzymes will hydrolyze the protein into compounds of lower molecular weight both before and during the rendering process. The experiment proved that the biocatalytic method allows achieving a fat yield of more than 95%. The best result can be obtained if the rendering is carried out at optimal parameters, which can be defined using a mathematical model. Mathematical modeling was carried out using an artificial neural network. During the study, a fully connected neural network was designed; it had eight hidden layers with 64 neurons in each, and its accuracy was measured by mean relative error, which amounted to 5.16%. With the help of the network, the optimal values of applied concentration, temperature and duration of rendering, at which a fat yield of more than 98% is achieved, were determined for each enzyme preparation. After that, the obtained values were confirmed experimentally. Thus, the study showed the efficiency of using artificial neural networks for modeling the biocatalytic method of lipid extraction. [ABSTRACT FROM AUTHOR]

This paper describes the synthesis and characterization of seven different copper(II) coordination compounds, as well as the formation of a protonated ligand involving all compounds from the same reaction. Their synthesis required hydrothermal conditions, causing the partial in situ transformation of 5-fluoro uracil-1-acetic acid (5-FUA) into an oxalate ion (ox), as well as the protonation of the 4,4′-bipyridine (bipy) ligand through a catalytic process resulting from the presence of Cu(II) within the reaction. These initial conditions allowed obtaining the new coordination compounds [Cu2(5-FUA)2(ox)(bipy)]n·2n H2O (CP2), [Cu(5-FUA)2(H2O)(bipy)]n·2n H2O (CP3), as well as the ionic pair [(H2bipy)+2 2NO3−] (1). The mother liquor evolved rapidly at room temperature and atmospheric pressure, due to the change in concentration of the initial reagents and the presence of the new chemical species generated in the reaction process, yielding CPs [Cu(5-FUA)2(bipy)]n·3.5n H2O, [Cu3(ox)3(bipy)4]n and [Cu(ox)(bipy)]n. The molecular compound [Cu(5-FUA)2(H2O)4]·4H2O (more thermodynamically stable) ended up in the mother liquor after filtration at longer reaction times at 25 °C and 1 atm., cohabiting in the medium with the other crystalline solids in different proportions. In addition, the evaporation of H2O caused the single-crystal to single-crystal transformation (SCSC) of [Cu(5-FUA)2(H2O)(bipy)]n·2n H2O (CP3) into [Cu(5-FUA)2(bipy)]n·2n H2O (CP4). A theoretical study was performed to analyze the thermodynamic stability of the phases. The observed SCSC transformation also involved a perceptible color change, highlighting this compound as a possible water sensor. [ABSTRACT FROM AUTHOR]

Author Contribution Original: Y.-H.K. and M.-J.C. designed the research; M.-D.W., C.-F.C., H.-S.C. and M.-J.C. performed the research; C.-L.C. and Y.H.K. conducted biological assays, Y.-H.K. and M.-J.C. helped with structure elucidation, M.-J.C. organized the data and wrote the paper. To be replaced with: Y.-H.K. is responsible for the main research framework; Y.-H.K. and M.-J.C. designed the research; C.-F.C. performed the chemical and structure elucidation research; C.-L.C., M.-D.W. and H.-S.C. conducted antifungal assays, Y.-H.K. and M.-J.C. helped with structure elucidation, Y.-H.K. and M.-J.C. organized the data and M.-J.C. wrote the paper. Author List Original: Ming-Jen Cheng SP 1, sp *, Ming-Der Wu SP 1 sp , Chao-Lin Chang SP 2 sp , Hsun-Shuo Chang SP 3 sp , Chiou-Fung Chyu SP 4 sp and Yueh-Hsiung Kuo SP 4,5,6,7 sp 1 Bioresource Collection and Research Center (BCRC), Food Industry Research and Development Institute (FIRDI), Hsinchu 300, Taiwan; wmd@firdi.org.tw 2 Product & Process Research Center (PPRC), Food Industry Research and Development Institute (FIRDI), Hsinchu 300, Taiwan; ccl@firdi.org.tw 3 School of Pharmacy, College of Pharmacy, Kaohsiung Medical University, Kaohsiung 807, Taiwan; hschang@kmu.edu.tw 4 Department of Chemistry, National Taiwan University, Taipei 106, Taiwan; cmj@firdi.org.tw (C.-F.C.); yhkuo800@gmail.com (Y.-H.K.). [Extracted from the article]

B Author Contribution b Original: Y.-H.K., J.-J.C. and M.-J.C. designed the research; N.K., M.-D.W.,W.-W.L. and M.-J.C. performed the research; N.K. conducted biological assays, J.-J.C., Y.-H.K. and M.-J.C. helped with structure elucidation; M.-J.C. organized the data and wrote the paper. Reference 1 Wu M.-D., Cheng M.-J., Chen J.-J., Khamthong N., Lin W.-W., Kuo Y.-H. To be replaced with: Y.-H.K. is responsible for the main research framework; Y.-H.K. and M.-J.C. designed the research; W.-W.L. performed the chemical research; N.K. and M.-D.W. conducted antimicrobial assays, J.-J.C., Y.-H.K. and M.-J.C. helped with structure elucidation; Y.-H.K. and M.-J.C. organized the data and M.-J.C. wrote the paper. [Extracted from the article]

Reference 1 Chen J.-J., Cheng M.-J., Lee T.-H., Kuo Y.-H., Lu C.-T. Secondary Metabolites with Anti-Inflammatory from the Roots of Cimicifuga taiwanensis. Author Contributions Original: M.-J.C. designed the research; M.-J.C. and C.-T.L. performed the research; J.-J.C. conducted biological assays, T.-H.L., Y.-H.K. and M.-J.C. helped with structure elucidation; M.-J.C. organized the data and wrote the paper. To be replaced with: Y.-H.K. is responsible for the main research framework; Y.-H.K. and M.-J.C. designed the research; C.-T.L. performed the research; J.-J.C. conducted biological assays, T.-H.L., Y.-H.K. and M.-J.C. helped with structure elucidation; Y.-H.K. and M.-J.C. organized the data and wrote the paper. [Extracted from the article]

This paper covers nineteen Pt(II) complexes of the composition Pt(η3-X1X2X3)(PR3), (X = N1, N2, N3; S1, S2, S3; or Te1, Te2, Te3). These complexes crystallized in three crystal classes: triclinic (eleven examples), monoclinic (six examples), and orthorhombic (two examples). Each tridentate ligand creates two metallocyclic rings with common N2, S2, or Te2 donor ligands of the types N1C2N2C2N3, N1C2N2NC2N3, S1C2S2C2S3, S1C3S2C3S3, and Te1CNTe2NCTe3. The homotridentate ligand with monodentate PR3 ligand builds up a distorted square planar geometry about Pt(II) atoms. The degree of distortion ranges from 0.029 to 0.092, and the reason for the distortion is discussed. There is an example that contains two crystallographically independent molecules within the same crystal. This is a classic example of distortion isomerism. [ABSTRACT FROM AUTHOR]

Simple Summary: Molecules mediating long-distance inter-tissue communication from source to target tissues is essential to coordinate physiological functions and maintain health. A well-known example is insulin, which originates from the pancreas and targets multiple tissues, such as the liver and muscle, in order to control glucose metabolism and to keep the blood glucose level stable. However, knowledge about inter-tissue communication molecules is not always well-organized as in the cited insulin case, and there is currently no specialized database to extensively collect known inter-tissue communication molecules and their communication routes from source tissues to target tissues. In this paper, through a manual literature curation of nearly 190,000 publications, we established a database called IntiCom-DB, which contains 1408 inter-tissue communication relationships supported by experimental evidence. In IntiCom-DB, users can conveniently browse or search for inter-tissue communication molecules and their source tissues, target tissues, functions, and other related information. This database will enhance our understanding of human health and disease biology, and it will facilitate the development of treatments for complex diseases. Inter-tissue communication (ITC) is critical for maintaining the physiological functions of multiple tissues and is closely related to the onset and development of various complex diseases. Nevertheless, there is no well-organized data resource for known ITC molecules with explicit ITC routes from source tissues to target tissues. To address this issue, in this work, we manually reviewed nearly 190,000 publications and identified 1408 experimentally supported ITC entries in which the ITC molecules, their communication routes, and their functional annotations were included. To facilitate our work, these curated ITC entries were incorporated into a user-friendly database named IntiCom-DB. This database also enables visualization of the expression abundances of ITC proteins and their interaction partners. Finally, bioinformatics analyses on these data revealed common biological characteristics of the ITC molecules. For example, tissue specificity scores of ITC molecules at the protein level are often higher than those at the mRNA level in the target tissues. Moreover, the ITC molecules and their interaction partners are more abundant in both the source tissues and the target tissues. IntiCom-DB is freely available as an online database. As the first comprehensive database of ITC molecules with explicit ITC routes to the best of our knowledge, we hope that IntiCom-DB will benefit future ITC-related studies. [ABSTRACT FROM AUTHOR]

Simple Summary: Tetra-coordinated carbon-containing molecules generally form tetrahedral carbon geometries. However, there are continuous searches for other possible geometries of tetra-coordinated carbon which are non-classical in nature. However, planar tetra-coordinated carbon (ptC), where all four bonds of the carbon atom are in the same plane or the pyramidane structure in which tetra-coordinated carbon with all four bonds are on the same side of a plane, are good examples of non-classical structures. However, synthesis and experimental realization of these molecules are very challenging in the laboratory. In this paper, we have theoretically investigated nine unusual isomers of the molecular formula C5H4 and studied their stability and novel bonding patterns. One of the ptC compounds has been found to be thermodynamically more stable compared to its tetrahedral counterpart with a high value of dipole moment (μ = 4.64 D), which may be helpful for experimental detection in the laboratory or in the low-temperature regions of the interstellar medium. We have theoretically investigated nine unusual isomers of the molecular formula C5H4 using coupled cluster (CC) and density functional theory (DFT) methods. These molecules possess non-classical structures consisting of two pyramidanes, three planar tetracoordinate carbon (ptC), and four spiro types of isomers. Both the pyramidanes (tetracyclo-[2.1.0.01,3.02,5]pentane; py-1 and tricyclo-[2.1.0.02,5]pentan-3-ylidene; py-2) are minima on the potential energy surface (PES) of C5H4. Among the three isomers containing ptC, (SP4)-spiro [2.2]pent-1-yne (ptC-2) is a minimum, whereas isomer, (SP4)-spiro [2.2]pent-1,4-diene (ptC-1) is a fourth-order saddle point, and (SP4)-sprio[2.2]pent-1,4-diylidene (ptC-3) is a transition state. The corresponding spiro isomers spiro[2.2]pent-1,4-diene (spiro-1), sprio[2.2]pent-1,4-diylidene (spiro-3) and spiro[2.2]pent-4-en-1-ylidene (spiro-4) are local minima, except spiro[2.2]pent-1-yne (spiro-2), which is a second-order saddle point. All relative energies are calculated with respect to the global minimum (pent-1,3-diyne; 1) at the CCSD(T)/cc-pVTZ level of theory. Quantum chemical calculations have been performed to analyze the bonding and topological configurations for all these nine isomers at the B3LYP/6-311+G(d,p) level of theory for a better understanding of their corresponding electronic structures. ptC-2 was found to be thermodynamically more stable than its corresponding spiro counterpart (spiro-2) and possesses a high dipole moment (μ = 4.64 D). The stability of the ptC structures with their higher spin states has been discussed. [ABSTRACT FROM AUTHOR]

This paper focuses on the combustion mechanism of furan-based fuels synthesized from lignocellulose. The fuel is a binary alternative fuel consisting of 2-methylfuran and 2,5-dimethylfuran derived from furfural. The key reactions affecting the combustion mechanism of this fuel were identified via path analysis, and the initial reaction kinetic mechanism was constructed using a decoupling methodology. Then, a genetic algorithm was used to optimize the initial mechanism. The final skeleton mechanism consisted of 67 species and 228 reactions. By comparing experimental data on ignition delay, component concentration, and laminar flame velocity under a wide range of conditions over various fundamental reactors, it was shown that the mechanism has the ability to predict the combustion process of this fuel well. [ABSTRACT FROM AUTHOR]

The biomedical field has always fostered innovation and the development of various new technologies. Beginning in the last century, demand for picoampere-level current detection in biomedicine has increased, leading to continuous breakthroughs in biosensor technology. Among emerging biomedical sensing technologies, nanopore sensing has shown great potential. This paper reviews nanopore sensing applications, such as chiral molecules, DNA sequencing, and protein sequencing. However, the ionic current for different molecules differs significantly, and the detection bandwidths vary as well. Therefore, this article focuses on current sensing circuits, and introduces the latest design schemes and circuit structures of different feedback components of transimpedance amplifiers mainly used in nanopore DNA sequencing. [ABSTRACT FROM AUTHOR]

In this paper, the adsorption effect of methane (CH4) gas molecular on monolayer PbSe with and without vacancy defects is studied based on first-principles calculations. The effects of the adsorption of methane molecular on monolayer PbSe and on the Se vacancy (VSe) and Pb vacancy (VPb) of monolayer PbSe are also explored. Our results show that methane molecules exhibit a good physical adsorption effect on monolayer PbSe with and without vacancy defects. Moreover, our simulations indicate that the adsorption capacity of CH4 molecules on monolayer PbSe can be enhanced by applying strain. However, for the monolayer PbSe with Vse, the adsorption capacity of CH4 molecules on the strained system decreases sharply. This indicates that applying strain can promote the dissociation of CH4 from VSe. Our results show that the strain can be used as an effective means to regulate the interaction between the substrate material and the methane gas molecules. [ABSTRACT FROM AUTHOR]

The eutrophication process, caused by the uncollected seaweed and macroalgae, is a relevant and ongoing ecological issue. In case this biomass is collected from the seashores, it could be used as a potential feedstock for recovery of higher-added-value energy products. This paper aims to investigate the seaweed perspective of uses as a potential feedstock in the slow-pyrolysis process, using microthermal analysis combined with Fourier transform infrared spectrometry and experiments at the laboratory scale at different temperatures with two different types of zeolite catalysts. The primary investigation was performed using a micro-thermal analyser, and the results revealed that seaweed thermally decomposes in two stages, at 250 and 700 °C, while the catalyst slightly decreased the activation energy required for the process, lowering the temperatures of decomposition. Experiments on a laboratory scale showed that the most common compounds in the gaseous phase are CnHm, H2, CO, and CO2. Nevertheless, the most abundant liquid fraction derivatives are substituted phenolic compounds, pyridine, benzoic acid, naphthalene, d-glucopyranose, and d-allose. Furthermore, the catalyst decreased the amount of higher molecular mass compounds, converting them to toluene (71%), which makes this technology more attractive from the recovery of higher-added-value products point of view. [ABSTRACT FROM AUTHOR]

Augmented Reality (AR) tools are increasingly finding their way into education settings. Although their use is still not widespread in educational contexts, the research literature indicates their potential and effectiveness. However, overall and specifically for the education sector there are still numerous research gaps. This study investigates how the use of head-mounted AR displays such as the Microsoft HoloLens can change learning and what needs to be considered from a didactic perspective. The researched sample consists of 18 student teachers with a nature and technology teaching profile of a German-speaking university of teacher education. The data collection included a written questionnaire, video recordings of a teaching unit with HoloLens examining molecular structures, and one-to-one semi-structured interviews. The results of questionnaires and interviews presented in this paper show that all students were highly motivated to work with this technology in teacher education. The usability of the HoloLens was rated very satisfactory, although many students expressed minor problems. Most students attributed a positive impact on learning to the AR device and stated that the usage of the devices increased their motivation for learning the topic. Overall, the results show that the use of AR in teacher education is considered very valuable and should be increasingly employed in the future. [ABSTRACT FROM AUTHOR]

In the original publication [[1]], there was a mistake in the order of existing authors. The first author should be Xuejiao Wang.The correct authorship of this paper should be:Xuejiao Wang 1, Shuyuan Liu 1, Shu Lin 1, Kezhen Qi 1,*, Ya Yan 1,*, and Yuhua Ma 2,*The authors state that the scientific conclusions are unaffected. This correction was approved by the Academic Editor. The original publication has also been updated.By Xuejiao Wang; Shuyuan Liu; Shu Lin; Kezhen Qi; Ya Yan and Yuhua MaReported by Author; Author; Author; Author; Author; Author [Extracted from the article]

Regardless of whether the articles they examined were ultimately published, the editors would like to express their appreciation and thank the following reviewers for the time and dedication that they have shown I Molecules i olely those of the individual author(s) and contributor(s) and not of MDPI and/or the editor(s). Thanks to the efforts of our reviewers in 2022, the median time to first decision was 14 days and the median time to publication was 34 days. I Molecules i was able to uphold its high standards for published papers due to the outstanding efforts of our reviewers. [Extracted from the article]

Over the last decades, an increasing demand for new specific molecular recognition elements has emerged in order to improve analytical methods that have already been developed in order to reach the detection/quantification limits of target molecules. Molecularly imprinted polymers (MIPs) have molecular recognition abilities provided by the presence of a template molecule during their synthesis, and they are excellent materials with high selectivity for sample preparation. These synthetic polymers are relatively easy to prepare, and they can also be an excellent choice in the substitution of antibodies or enzymes in different kinds of assays. They have been properly applied to the development of chromatographic or solid-phase extraction methods and have also been successfully applied as electrochemical, piezoelectrical, and optical sensors, as well as in the catalysis process. Nevertheless, new formats of polymerization can also provide new applications for these materials. This paper provides a comprehensive comparison of the new challenges in molecular imprinting as materials of the future in Spain. [ABSTRACT FROM AUTHOR]

The existence of circular RNA (circRNA) research in mainstream science can be attributed to the contemporary synergism of big data and keen attention to detail by several research groups worldwide. Since the re-emergence of these non-canonical RNA transcripts, seminal advances have been made in understanding their biogenesis, interactome, and functions in diverse fields and a myriad of human diseases. However, most research outputs to date have focused on the ability of highly stable circRNAs to interact with, and impact signalling through, microRNAs. This is likely to be the result of seminal papers in the field ascribing a few remarkable circRNAs as "miRNA sponges". However, the stoichiometric ratio between the (often-lowly-expressed) circRNA and their (commonly-more-abundant) target is rarely in favour of a biologically relevant and functional consequence of these interactions. It is time for yet another revolution in circRNA research to uncover functions beyond their documented ability to bind miRNAs. This Special Issue aims to highlight non-canonical functions for this non-canonical family of RNA molecules. [ABSTRACT FROM AUTHOR]

Furthermore, in terms of protein identification, Xu et al. concentrated on the study of antioxidant protein identification; they proposed a machine learning method, SeqSVM, to predict antioxidant proteins through extracted sequence features [[10]]. The identification of special protein or RNA molecules via computational methods is of great importance in understanding their biological functions and developing new treatments for diseases. Seven papers focus on describing protein function prediction or protein identification, which include the prediction of signal peptides in proteins, protein hydroxylation site prediction, protein-protein interaction (PPI) prediction, and protein identification. [Extracted from the article]

Temperature (T) dependent conductance G = G (T) data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of ln G versus 1 / T decreasing almost linearly (Arrhenius-like regime) and eventually switching to a nearly horizontal plateau (Sommerfeld regime), or possessing a slope gradually decreasing with increasing 1 / T is fully compatible with a single-step tunneling mechanism. The results for the dependence of G on T presented include both analytical exact and accurate approximate formulas and numerical simulations. These theoretical results are general, also in the sense that they are not limited, e.g., to the (single molecule electromigrated (SET) or large area EGaIn) fabrication platforms, which are chosen for exemplification merely in view of the available experimental data needed for analysis. To be specific, we examine in detail transport measurements for molecular junctions based on ferrocene (Fc). As a particularly important finding, we show how the present analytic formulas for G = G (T) can be utilized to compute the ratio f = A eff / A n between the effective and nominal areas of large area Fc-based junctions with an EGaIn top electrode. Our estimate of f ≈ 0.6 × 10 − 4 is comparable with previously reported values based on completely different methods for related large area molecular junctions. [ABSTRACT FROM AUTHOR]

In this paper, chiral intermediate phases composed of two achiral molecules are fabricated by utilizing nanophase separation and molecular hierarchical self-organization. An achiral bent-core guest molecule, exhibiting a calamitic nematic and a dark conglomerate phase according to the temperature, is mixed with another achiral bent-core host molecule possessing a helical nanofilament to separate the phases between them. Two nanosegregated phases are identified, and considerable chiroptical changes, such as circular dichroism and circularly polarized luminescence, are detected at the transition temperatures between the different nanophase-separated states. The nanosegregated chiral phase—wherein the helical nanofilament and dark conglomerate phases are phase-separated—exhibits the highest chiroptical intensities. The luminescence dissymmetry factor, |glum|, in this phase is amplified by an order of magnitude compared with that of another nanosegregated phase, wherein the helical nanofilament and nematic phases are phase-separated. [ABSTRACT FROM AUTHOR]

In the 1960s, Biophysics was an unheard of scientific field in Spain, and even outside Spain, the distinction between Biophysics and Molecular Biology was not clear at the time. This paper describes briefly the developments that led to the foundation of the Spanish National Committee for Biophysics (1981) and of the Spanish Biophysical Society (1987), the incorporation of Spain into IUPAB and EBSA, and the normalized presence of Biophysics as a compulsory subject in undergraduate curricula in Spain. [ABSTRACT FROM AUTHOR]

Thermally activated delayed fluorescence (TADF) materials, which can harvest all excitons and emit light without the use of noble metals, are an appealing class of functional materials emerging as next-generation organic electroluminescent materials. Triplet excitons can be upconverted to the singlet state with the aid of ambient thermal energy under the reverse inter-system crossing owing to the small singlet–triplet splitting energy (ΔEST). This results from a specific molecular design consisting of minimal overlap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, due to the spatial separation of the electron-donating and electron-releasing part. When a well-designed device structure is applied, high-performance blue-emitting TADF organic light-emitting diodes can be realized with an appropriate molecular design. Unlike the previous literature that has reviewed general blue-emitting TADF materials, in this paper, we focus on materials other than pure organic molecules with twist D-π-A structures, including multi-resonance TADF, through-space charge transfer TADF, and metal-TADF materials. Cutting-edge molecules with extremely small and even negative ΔEST values are also introduced as candidates for next-generation TADF materials. In addition, OLED structures used to exploit the merits of the abovementioned TADF emitters are also described in this review. [ABSTRACT FROM AUTHOR]

In this paper, iron oxide nanoparticles coated with trisodium citrate were obtained. Nanoparticles self-assembling stable clusters were ~10 and 50–80 nm in size, consisting of NPs 3 nm in size. The stability was controlled by using multi-angle dynamic light scattering and the zeta potential, which was −32 ± 2 mV. Clusters from TSC-IONPs can be destroyed when interacting with a hen egg-white lysozyme. After the destruction of the nanoparticles and proteins, aggregates are formed quickly, within 5–10 min. Their sizes depend on the concentration of the lysozyme and nanoparticles and can reach micron sizes. It is shown that individual protein molecules can be isolated from the formed aggregates under shaking. Such aggregation was observed by several methods: multi-angle dynamic light scattering, optical absorption, fluorescence spectroscopy, TEM, and optical microscopy. It is important to note that the concentrations of NPs at which the protein aggregation took place were also toxic to cells. There was a sharp decrease in the survival of mouse fibroblasts (Fe concentration ~75–100 μM), while the ratio of apoptotic to all dead cells increased. Additionally, at low concentrations of NPs, an increase in cell size was observed. [ABSTRACT FROM AUTHOR]

Organic synthesis is a powerful tool that allows researchers to express their scientific creativity. At first glance, this side product, generated by a side reaction, could be discouraging and frustrating; however, the isolation and characterization of that product could give the possibility to better investigate the mechanism of reaction. The obtainment of a side product cannot fail to fascinate a chemist that works in the field of synthesis as (i) novel reactions may be discovered and (ii) novel molecular scaffolds may be achieved. [Extracted from the article]

Anderson-type ([XM6O24]n−) polyoxometalates (POMs) are a class of polymetallic-oxygen cluster inorganic compounds with special structures and properties. They have been paid extensive attention by researchers now, due to their chemical modification and designability, which have been widely applied in the fields of materials, catalysis and medicine. In contemporary years, the application of Anderson-type POMs in catalytic organic oxidation reaction has gradually shown great significance for the research of green catalytic process. In this paper, we investigate the application of Anderson-type POMs in organic synthesis reaction, and these works are summarized according to the different structure of POMs. This will provide a new strategy for further investigation of the catalytic application of Anderson-type POMs and the study of green catalysis. [ABSTRACT FROM AUTHOR]

In this paper, a binary mixture system consisting of an achiral bent-core molecule and a bent-core base main-chain polymer is described. The mixture exhibits an intriguing nanosegregated phase generated by the phase separation of the helical nanofilament B4 phase (originating from the bent-core molecule) and the dark conglomerate phase (originating from the bent-core base main-chain polymer). This nanosegregated phase was identified using polarized optical microscopy, differential scanning calorimetry, and X-ray diffraction analysis. In this nanosegregated phase, the enantiomeric domains grew to a few millimeters and a giant circular dichroism was observed. The structural chirality of the helical nanofilament B4 phase affected the conformation of the bent-core base main-chain polymer embedded within the helical nanofilament networks of bent-core molecules. [ABSTRACT FROM AUTHOR]

This paper is concerned with the spatially homogeneous Boltzmann equation, with the assumption of Maxwellian interaction. We consider initial data that belong to a small neighborhood of the equilibrium, which is a Maxwellian distribution. We prove that the solution remains in another small neighborhood with the same center and converges to this equilibrium exponentially fast, with an explicit quantification. [ABSTRACT FROM AUTHOR]

The aim of the current study is to investigate the effect of temperature and degree of polymerisation on the thermodynamic interaction of perfluorinated compounds (PFCs) into plastics. The occurrence of contaminants of emerging concern such as pharmaceutical drugs, PFCs, microplastics (MPs), etc., in sources of drinking water have posed significant health risks to aquatic life and humans in recent years. These organic pollutants can interact with MPs and pose much higher health risks; consequently, MPs become a transport vector and thus alter their migration as well as occurrence in the environment. The purpose of this paper is to examine the adsorption mechanism of perfluorooctanoic acid (PFOA), perfluorooctane sulfonic acid (PFOS), and sulfamethazine (SMT)—relative to water—on polyethylene (PE) and polypropylene (PP) using an extended Flory–Huggins approach. The results suggest that in an aqueous environment, both PFOA and PFOS may be taken up preferentially by PP and PE, although less strongly by PE. The degree of polymerisation of PE and PP did not significantly influence the observed behaviour. In terms of sorption affinity, the observed affinity was PFOA>PFOS>SMT which was consistence for both PE and PP. [ABSTRACT FROM AUTHOR]