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Resonant vibrational strong coupling (VSC) between molecular vibrations and quantized field modes of low-frequency optical cavities constitutes the conceptual cornerstone of vibro-polaritonic chemistry. In this work, we theoretically investigate the role of complementary nonresonant electron–photon interactions in the cavity Born–Oppenheimer (CBO) approximation. In particular, we study cavity-induced modifications of local and non-local electronic interactions in dipole-coupled molecular ensembles under VSC. Methodologically, we combine CBO perturbation theory (CBO-PT) [E. W. Fischer and P. Saalfrank, J. Chem. Theory Comput. 19, 7215 (2023)] with non-perturbative CBO Hartree–Fock (HF) and coupled cluster (CC) theories. In a first step, we derive up to second-order CBO-PT cavity potential energy surfaces, which reveal non-trivial intra- and inter-molecular corrections induced by the cavity. We then introduce the concept of a cavity reaction potential (CRP), minimizing the electronic energy in the cavity subspace to discuss vibro-polaritonic reaction mechanisms. We present reformulations of CBO-HF and CBO-CC approaches for CRPs and derive second-order approximate CRPs from CBO-PT for unimolecular and bimolecular scenarios. In the unimolecular case, we find small local modifications of molecular potential energy surfaces for selected isomerization reactions dominantly captured by the first-order dipole fluctuation correction. Excellent agreement between CBO-PT and non-perturbative wave function results indicates minor VSC-induced state relaxation effects in the single-molecule limit. In the bimolecular scenario, CBO-PT reveals an explicit coupling of interacting dimers to cavity modes besides cavity-polarization dependent dipole-induced dipole and van der Waals interactions with enhanced long-range character. An illustrative CBO-coupled cluster theory with singles and doubles-based numerical analysis of selected molecular dimer models provides a complementary non-perturbative perspective on cavity-modified intermolecular interactions under VSC. [ABSTRACT FROM AUTHOR]

We present a fundamental framework for the study of crystallization based on a combination of classical density functional theory and fluctuating hydrodynamics that is free of any assumptions regarding order parameters and that requires no input other than molecular interaction potentials. We use it to study the nucleation of both droplets and crystalline solids from a low-concentration solution of colloidal particles using two different interaction potentials. We find that the nucleation pathways of both droplets and crystals are remarkably similar at the early stages of nucleation until they diverge due to a rapid ordering along the solid pathways in line with the paradigm of "non-classical" crystallization. We compute the unstable modes at the critical clusters and find that despite the non-classical nature of solid nucleation, the size of the nucleating clusters remains the principle order parameter in all cases, supporting a "classical" description of the dynamics of crystallization. We show that nucleation rates can be extracted from our formalism in a systematic way. Our results suggest that in some cases, despite the non-classical nature of the nucleation pathways, classical nucleation theory can give reasonable results for solids but that there are circumstances where it may fail. This contributes a nuanced perspective to recent experimental and simulation work, suggesting that important aspects of crystal nucleation can be described within a classical framework. [ABSTRACT FROM AUTHOR]

Intrinsically disordered proteins (IDPs) are prevalent participants in liquid–liquid phase separation due to their inherent potential for promoting multivalent binding. Understanding the underlying mechanisms of phase separation is challenging, as phase separation is a complex process, involving numerous molecules and various types of interactions. Here, we used a simplified coarse-grained model of IDPs to investigate the thermodynamic stability of the dense phase, conformational properties of IDPs, chain dynamics, and kinetic rates of forming condensates. We focused on the IDP system, in which the oppositely charged IDPs are maximally segregated, inherently possessing a high propensity for phase separation. By varying interaction strengths, salt concentrations, and temperatures, we observed that IDPs in the dense phase exhibited highly conserved conformational characteristics, which are more extended than those in the dilute phase. Although the chain motions and global conformational dynamics of IDPs in the condensates are slow due to the high viscosity, local chain flexibility at the short timescales is largely preserved with respect to that at the free state. Strikingly, we observed a non-monotonic relationship between interaction strengths and kinetic rates for forming condensates. As strong interactions of IDPs result in high stable condensates, our results suggest that the thermodynamics and kinetics of phase separation are decoupled and optimized by the speed-stability balance through underlying molecular interactions. Our findings contribute to the molecular-level understanding of phase separation and offer valuable insights into the developments of engineering strategies for precise regulation of biomolecular condensates. [ABSTRACT FROM AUTHOR]

Three new Ewald series are derived using a new strategy that does not start with a proposed charge spreading function. Of these, the Ewald series produced using shifted potential interactions for the Ewald real space series converges relatively slowly, while the corresponding expression using a shifted force (SF) interaction does not converge. A comparison is made between several approximations of the Ewald method and the SF route to include Coulomb interactions in molecular dynamics (MD) computer simulations. MD simulations of a model bulk molten salt and water were carried out. The recently derived α′ variant of Ewald, by K. D. Hammonds and D. M. Heyes [J. Chem. Phys. 157, 074108 (2022)], has been developed analytically and found to be more accurate and computationally efficient than SF in part due to the smaller real space truncation distance that can be used. In addition, with α′, the number of reciprocal lattice vectors required is reduced considerably compared with the standard Ewald implementations to give the same accuracy. The invention of the α′ method shifts the computational balance back toward using an Ewald construction. The SF method shows greater errors in the Coulomb pressure and time dependent fluctuation properties compared to α′. It does not conserve the shadow Hamiltonian in a microcanonical MD simulation, whereas the α′ method does, which facilitates long time stability and insignificant drift of properties over time. The speed of the Ewald computer code is improved by using a new lookup table method. [ABSTRACT FROM AUTHOR]

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become an essential tool in computational chemistry, particularly for analyzing complex biological and condensed phase systems. Building on this foundation, our work presents a novel implementation of the Gaussian Electrostatic Model (GEM), a polarizable density-based force field, within the QM/MM framework. This advancement provides seamless integration, enabling efficient and optimized QM/GEM calculations in a single step using the LICHEM Code. We have successfully applied our implementation to water dimers and hexamers, demonstrating the ability to handle water systems with varying numbers of water molecules. Moreover, we have extended the application to describe the double proton transfer of the aspartic acid dimer in a box of water, which highlights the method's proficiency in investigating heterogeneous systems. Our implementation offers the flexibility to perform on-the-fly density fitting or to utilize pre-fitted coefficients to estimate exchange and Coulomb contributions. This flexibility enhances efficiency and accuracy in modeling molecular interactions, especially in systems where polarization effects are significant. [ABSTRACT FROM AUTHOR]

Heterogeneous nucleation is the main path to ice formation on Earth. The ice nucleating ability of a certain substrate is mainly determined by both molecular interactions and the structural mismatch between the ice and the substrate lattices. We focus on the latter factor using molecular simulations of the mW model. Quantifying the effect of structural mismatch alone is challenging due to its coupling with molecular interactions. To disentangle both the factors, we use a substrate composed of water molecules in such a way that any variation on the nucleation temperature can be exclusively ascribed to the structural mismatch. We find that a 1% increase in structural mismatch leads to a decrease of ∼4 K in the nucleation temperature. We also analyze the effect of orientation of the substrate with respect to the liquid. The three main ice orientations (basal, primary prism, and secondary prism) have a similar ice nucleating ability. We finally assess the effect of lattice flexibility by comparing substrates where molecules are immobile to others where a certain freedom to fluctuate around the lattice positions is allowed. Interestingly, we find that the latter type of substrate is more efficient in nucleating ice because it can adapt its structure to that of ice. [ABSTRACT FROM AUTHOR]

The Hofmeister series characterizes the ability of salt anions to precipitate polyampholytes/proteins. However, the variation of protein size in the bulk solution of acids and the effect of salts on the same have not been studied well. In this article, the four acids (CH3COOH, HNO3, H2SO4, and HCl) and their effects on the hydrodynamic radius (RH) of gelatin in the bulk solution are investigated. The effects of Na salt with the same anions are also considered to draw a comparison between the interactions of acids and salts with polyampholytes. It is suggested that the interactions of polyampholytes with acids are different from those of salts. The interaction series of polyampholytes with acids with respect to the RH of the polyampholyte is C H 3 CO O − > N O 3 − > C l − > S O 4 2 − whereas the interaction series with salts is S O 4 2 − > C H 3 CO O − > C l − > N O 3 − . These different interactions are due to equilibration between acid dissociation and protonation of polyampholytes. Another important factor contributing to the interactions in weak acids is the fact that undissociated acid hinders the movement of dissociated acid. Experiments and simulations were performed to understand these interactions, and the results were identical in terms of the trend in RH (from the experiments) and the radius of gyration (Rg) (from the simulations). It is concluded that the valence of ions and dissociation affect the interaction in the case of acids. However, the interactions are influenced by the kosmotropic and chaotropic effect, hydration, and mobility in the case of salts. [ABSTRACT FROM AUTHOR]

We introduce a simple cutoff-based method for precise electrostatic energy calculations in the molecular dynamics (MD) simulations of point-particle systems. Our method employs a theoretically derived smooth pair potential function to define electrostatic energy, offering stability and computational efficiency in MD simulations. Instead of imposing specific physical conditions, such as dielectric environments or charge neutrality, we focus on the relationship represented by a single summation formula of charge-weighted pair potentials. This approach allows an accurate energy approximation for each particle, enabling a straightforward error analysis. The resulting particle-dependent pair potential captures the charge distribution information, making it suitable for heterogeneous systems and ensuring an enhanced accuracy through distant information inclusion. Numerical investigations of the Madelung constants of crystalline systems validate the method's accuracy. [ABSTRACT FROM AUTHOR]

Delocalization error constrains the accuracy of density functional theory in describing molecular interactions in ion–water systems. Using Na+ and Cl− in water as model systems, we calculate the effects of delocalization error in the SCAN functional for describing ion–water and water–water interactions in hydrated ions, and demonstrate that density-corrected SCAN (DC-SCAN) predicts n-body and interaction energies with an accuracy approaching coupled cluster theory. The performance of DC-SCAN is size-consistent, maintaining an accurate description of molecular interactions well beyond the first solvation shell. Molecular dynamics simulations at ambient conditions with many-body MB-SCAN(DC) potentials, derived from the many-body expansion, predict the solvation structure of Na+ and Cl− in quantitative agreement with reference data, while simultaneously reproducing the structure of liquid water. Beyond rationalizing the accuracy of density-corrected models of ion hydration, our findings suggest that our unified density-corrected MB formalism holds great promise for efficient DFT-based simulations of condensed-phase systems with chemical accuracy. [ABSTRACT FROM AUTHOR]

Fragmentation methods such as MIM (Molecules-in-Molecules) provide a route to accurately model large systems and have been successful in predicting their structures, energies, and spectroscopic properties. However, their use is often limited to systems at equilibrium due to the inherent complications in the choice of fragments in systems away from equilibrium. Furthermore, the presence of charges resulting from any heterolytic bond breaking may increase the fragmentation error. We have previously suggested EE-MIM (Electrostatically Embedded Molecules-In-Molecules) as a method to mitigate the errors resulting from the missing long-range interactions in molecular clusters in equilibrium. Here, we show that the same method can be applied to improve the performance of MIM to solve the longstanding problem of dependency of the fragmentation energy error on the choice of the fragmentation scheme. We chose four widely used acid dissociation reactions (HCl, HClO4, HNO3, and H2SO4) as test cases due to their importance in chemical processes and complex reaction potential energy surfaces. Electrostatic embedding improves the performance at both one and two-layer MIM as shown by lower EE-MIM1 and EE-MIM2 errors. The EE-MIM errors are also demonstrated to be less dependent on the choice of the fragmentation scheme by analyzing the variation in fragmentation energy at the points with more than one possible fragmentation scheme (points where the fragmentation scheme changes). EE-MIM2 with M06-2X as the low-level resulted in a variation of less than 1 kcal/mol for all the cases and 1 kJ/mol for all but three cases, rendering our method fragmentation scheme-independent for acid dissociation processes. [ABSTRACT FROM AUTHOR]

Interlayers at electrode interfaces have been shown to reduce contact resistance in organic devices. However, there still needs to be more clarity regarding the role of microscopic properties of interlayer functionalized interfaces on device behavior. Here, we show that the impact of functionalized electrodes on device characteristics can be predicted by a few critical computationally derived parameters representing the interface charge distribution and orbital interactions. The significant influences of interfacial orbital interactions and charge distribution over device and interface properties are exhibited. Accordingly, a function is developed based on these parameters that capture their effect on the interface resistance. A strong correlation is observed, such that enhanced orbital interactions and reduced charge separation at the interface correspond to low resistance regardless of the individual molecules utilized as the interlayer. The charge distribution and orbital interactions vary with the molecular structure of the interlayer, allowing the tuning of device characteristics. Hence, the proposed function serves as a guideline for molecular design and selection for interlayers in organic devices. [ABSTRACT FROM AUTHOR]

The potential energy surface (PES) describing the interaction of the methanol molecule with molecular hydrogen has been calculated by the use of the explicitly correlated coupled cluster method, including single, double, and (perturbative) triple excitations [CCSD(T)-F12a] and a correlation-consistent aug-cc-pVTZ basis, with the assumption of fixed molecular geometries. The computed points were fit to a functional form appropriate for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate coefficients. Stationary points on the PES were located, and the global minimum was found to have an energy equal to −254.7 cm−1 relative to the energy of the separated molecules. This PES was used in time-independent close coupling quantum scattering calculations to determine state-to-state cross sections and rate coefficients for rotational transitions within the A- and E-type nuclear spin torsional ground states. [ABSTRACT FROM AUTHOR]

Tuning full‐color emission of polymers holds significant promise. However, preparing unconventional luminescence polymers with color‐tunability in dilute solution and understanding the relationship between non‐covalent interactions and luminescent behavior remains a great challenge. We report two emitters (P1 and P2) incorporating tetracoordinate boron. The P1 with non‐conjugated D‐π‐A structure, exhibited red delayed fluorescence at 645 nm with quantum yield of 9.15 % in aggregates. Notably, the emission wavelength of P1 can be tuned from 418 to 588 nm at different solvent. Similarly, the emission wavelength of P2 can also be adjusted by manipulating the interactions between the solvent and fluorophore. Experimental characterization and theoretical calculations indicate that the B←N bond and electronic interactions between solvent and fluorophore significantly regulate the equilibrium the electrostatic potential (ESP) and the intramolecular O⋅⋅⋅O interactions of P1, thereby modulating its emission wavelength. Additionally, these polymers showed excellent potential in fluoride ions detection. This work provides new insights into the complex effects of intermolecular interactions on luminescent properties. [ABSTRACT FROM AUTHOR]

In this study, a deep learning model based on quantum chemistry is introduced to enhance the accuracy and efficiency of predicting DNA reaction parameters. By integrating quantum chemical calculations with self‐designed descriptor matrices, the model offers a comprehensive description of energy variations and considers a broad range of relevant factors. To overcome the challenge of limited labeled data, an active learning method is employed. The results demonstrate that this model outperforms existing methods in predicting DNA hybridization free energies and strand displacement rate constants, thus advancing the understanding of DNA molecular interactions, and aiding in the precise design and optimization of DNA‐based systems. [ABSTRACT FROM AUTHOR]

The small GTPase Rho family are the major factors in mediating actin cytoskeleton dynamics. Rho-specific guanine nucleotide dissociation inhibitors (RhoGDIs) serve as important negative regulators by complexing with inactive Rho into the cytoplasm. However, how these two molecules interact still needs experimental verification. Based on fluorescence resonance energy transfer (FRET) measurements, we would demonstrate crucial sites in RhoGDI and RhoA for this regulatory role. Cotransfection of RhoGDI markedly reduced RhoA or Cdc42 activity in airway smooth muscle (ASM) cells, while D185R-RhoGDI mutant reversed this decrease, indicating that RhoGDI Asp185 residue is essential for the molecular interaction. R68D-RhoA (mutation in the switch II region) resulted in a deficiency in RhoGDI regulation, while TV37/38NG-RhoA (in the switch I region) displayed low RhoA activity. Hence, the Arg68 site in RhoA is indispensable for regulation by RhoGDI, and Thr37Val38 site is important for maintaining RhoA activity. Additionally, microtubule but not actin cytoskeleton showed inhibitory role in RhoA activity, while the dissolution of either cytoskeleton did not change the regulatory role of RhoGDI. In checking the downstream effect, reduction of RhoA activity induced by PDGF stimulation or RhoGDI decreased cellular stress fibers. In this study, FRET visualization was applied to have experimentally demonstrated the interaction sites and crucial role of RhoGDI in regulating RhoA activity. Highlights: • This study used FRET visualization to demonstrate the interaction sites and crucial role of RhoGDI in negatively regulating RhoA activity; • The Asp185 residue in RhoGDI is essential for molecular interaction between RhoGDI and RhoA; • The Arg68 site in RhoA is indispensable for regulation by RhoGDI, while Thr37Val38 site important for normal RhoA activity; • Microtubule showed inhibitory role in RhoA, and decreased RhoA activity induced by PDGF stimulation or RhoGDI reduced cellular stress fibers. [ABSTRACT FROM AUTHOR]

Petri nets are commonly applied in modeling biological systems. However, construction of a Petri net model for complex biological systems is often time consuming, and requires expertise in the research area, limiting their application. To address this challenge, we developed GINtoSPN, an R package that automates the conversion of multi-omics molecular interaction network extracted from the Global Integrative Network (GIN) into Petri nets in GraphML format. These GraphML files can be directly used for Signaling Petri Net (SPN) simulation. To demonstrate the utility of this tool, we built a Petri net model for neurofibromatosis type I. Simulation of NF1 gene knockout, compared to normal skin fibroblast cells, revealed persistent accumulation of Ras-GTPs as expected. Additionally, we identified several other genes substantially affected by the loss of NF1's function, exhibiting individual-specific variability. These results highlight the effectiveness of GINtoSPN in streamlining the modeling and simulation of complex biological systems. [ABSTRACT FROM AUTHOR]

The basicity of activated carbon materials is derived from basic sites. The concentration of basic sites is fundamental to understanding their properties and can usually be determined by simply reacting with acids. Herein, we measured the basic site concentrations of steam-, carbon dioxide- and ammonia-activated basic carbon materials by reacting with acidic HCl, NaHSO4 and H2SO4 solutions. It was found that the values determined using HCl solution were unexpectedly much lower than those using H2SO4 or NaHSO4, with the H2SO4 and NaHSO4 results being similar, independent of the species of activated carbon. Adsorption experiments verified that this huge discrepancy was caused by apparent adsorption of anions by the activated carbon due to the establishment of an electric double layer between the carbon surface and solution. The further analysis revealed that the adsorption of Cl− is governed by electrostatic and molecular interaction forces, while adsorption of SO42− or HSO4− is mainly dependent on electrostatic forces, leading to apparent adsorption of Cl− under neutral conditions. The introduction of nitrogen-containing functionality favors adsorption of anions from neutral and acidic solutions. These findings provided new insight into the quantitative analysis of basic activated carbon materials and their electrochemical, environmental and catalytic applications. [ABSTRACT FROM AUTHOR]

The common rust disease of maize is caused by the obligate biotrophic fungus Puccinia sorghi. The maize Rp1-D allele imparts resistance against the P. sorghi IN2 isolate by initiating a defense response that includes a rapid localized programmed cell death process, the hypersensitive response (HR). In this study, to identify AvrRp1-D from P. sorghi IN2, we employed the isolation of haustoria, facilitated by a biotin-streptavidin interaction, as a powerful approach. This method proves particularly advantageous in cases where the genome information for the fungal pathogen is unavailable, enhancing our ability to explore and understand the molecular interactions between maize and P. sorghi. The haustorial transcriptome generated through this technique, in combination with bioinformatic analyses such as SignalP and TMHMM, enabled the identification of 251 candidate effectors. We ultimately identified two closely related genes, AvrRp1-D.1 and AvrRp1-D.2, which triggered an Rp1-D-dependent defense response in Nicotiana benthamiana. AvrRp1-D-induced Rp1-D-dependent HR was further confirmed in maize protoplasts. We demonstrated that AvrRp1-D.1 interacts directly and specifically with the leucine-rich repeat (LRR) domain of Rp1-D through yeast two-hybrid assay. We also provide evidence that, in the absence of Rp1-D, AvrRp1-D.1 plays a role in suppressing the plant immune response. Our research provides valuable insights into the molecular interactions driving resistance against common rust in maize. Author summary: The common rust disease of maize is caused by the obligate biotrophic fungus Puccinia sorghi. Resistance to common rust is controlled by race-specific dominant NLR (nucleotide-binding domain and leucine-rich repeats) genes and by a variety of non-race-specific quantitative trait loci. The maize Rp1-D is a coiled-coil-NLR protein conferring race-specific resistance that includes a rapid localized programmed cell death, hypersensitive response (HR). In this study, to identify AvrRp1-D from an avirulent P. sorghi IN2, we employed the isolation of haustoria, facilitated by a biotin-streptavidin interaction, as a powerful approach. This method proves particularly advantageous in cases where the genome information for the fungal pathogen is unavailable, enhancing our ability to explore and understand the molecular interactions between maize and P. sorghi. The haustorial transcriptome is generated through this technique in combination with bioinformatic analyses. We identified two closely related genes, AvrRp1-D.1 and AvrRp1-D.2, which triggered an Rp1-D-dependent defense response in Nicotiana benthamiana. AvrRp1-D-induced Rp1-D-dependent HR was further confirmed in maize protoplasts. We demonstrated that AvrRp1-D.1 interacts directly and specifically with the leucine-rich repeat domain of Rp1-D through yeast two-hybrid assay. Our research provides valuable insights into the molecular interactions driving resistance against common rust in maize. [ABSTRACT FROM AUTHOR]

Aggregated forms of different proteins are common hallmarks for several neurodegenerative diseases, including Alzheimer's disease, and ligands that selectively detect specific protein aggregates are vital. Herein, we investigate the molecular requirements of thiophene‐vinyl‐benzothiazole based ligands to detect a specific type of Aβ deposits found in individuals with dominantly inherited Alzheimer's disease caused by the Arctic APP E693G mutation. The staining of these Aβ deposits was alternated when switching the terminal heterocyclic moiety attached to the thiophene‐vinyl‐benzothiazole scaffold. The most prevalent staining was observed for ligands having a terminal 3‐methyl‐1H‐indazole moiety or a terminal 1,2‐dimethoxybenzene moiety, verifying that specific molecular interactions between these ligands and the aggregates were necessary. The synthesis of additional thiophene‐vinyl‐benzothiazole ligands aided in pinpointing additional crucial chemical determinants, such as positioning of nitrogen atoms and methyl substituents, for achieving optimal staining of Aβ aggregates. When combining the optimized thiophene‐vinyl‐benzothiazole based ligands with a conventional ligand, CN‐PiB, distinct staining patterns were observed for sporadic Alzheimer's disease versus dominantly inherited Alzheimer's disease caused by the Arctic APP E693G mutation. Our findings provide chemical insights for developing novel ligands that allow for a more precise assignment of Aβ deposits, and might also aid in creating novel agents for clinical imaging of distinct Aβ aggregates in AD. [ABSTRACT FROM AUTHOR]

Organic solar cells (OSCs), a nascent technology in the photovoltaic field, have attracted considerable research interest. Recently, the power conversion efficiency (PCE) of OSCs has significantly improved, thereby demonstrating substantial potential for commercialization. To achieve this, it is crucial to enhance the performance and stability of OSCs, necessitating the development of novel materials and devices. This feature article presents a review of chlorine-mediated photovoltaic materials in our group. By carefully controlling energy levels, molecular stacking and aggregation behavior, significantly improved performance was achieved. Furthermore, single-crystal analysis facilitated a profound comprehension of the influence of chlorine-mediated interactions on molecular stacking. This has enabled the design and synthesis of a series of high-performance non-fullerene acceptors (NFAs) with three-dimensional network stacking structures. Building upon these materials, we developed quasi-planar heterojunction (Q-PHJ) devices with a significant stability advantage. To sum up, the chlorine-mediated materials and the Q-PHJ devices provide valuable guidance and reference for the development of efficient and stable organic solar cells. [ABSTRACT FROM AUTHOR]

One of the critical processes in human reproduction that is still poorly understood is implantation. The implantation of an early human embryo is considered a significant limitation of successful pregnancy. Therefore, researchers are trying to develop an ideal model of endometrium in vitro that can mimic the endometrial micro-environment in vivo as much as possible. The ultimate goal of endometrial modeling is to study the molecular interactions at the embryo-maternal interface and to use this model as an in vitro diagnostic tool for infertility. Significant progress has been made over the years in generating such models. The first experiments of endometrial modeling involved animal models, which are undoubtedly valuable, but at the same time, their dissimilarities with human tissue represent a significant obstacle to further research. This fact led researchers to develop basic monolayer coculture systems using uterine cells obtained from biopsies and, later on, complex and multilayer coculture models. With successful tissue engineering methods and various cultivation systems, it is possible to form endometrial two-dimensional (2D) models to three-dimensional (3D) organoids and novel assembloids that can recapitulate many aspects of endometrial tissue architecture and cell composition. These organoids have already helped to provide new insight into the embryo-endometrium interplay. The main aim of this paper is a comprehensive review of past and current approaches to endometrial model generation, their feasibility, and potential clinical application for infertility treatment. [ABSTRACT FROM AUTHOR]

Fluorescence sensors for complicated molecules such as pesticides were paid much attention lately due to the merits of simple operation, high sensitivity and selectivity, and in‐situ detection. In this work, a novel fluorescent sensor for pesticide starane was prepared based on imidazolium‐decorated bis‐cyanostilbene macrocycle (IBM). IBM exhibited the obvious "turn‐on" fluorescence change from dark blue‐green to bright blue after sensing starane with the high sensing selectivity among 28 kinds of guests. The detecting limitation was as low as 0.011 μM, which was the lowest one in literatures. The sensing mechanism was confirmed as that starane was located in cavity of IBM based on the molecular interaction of multiple hydrogen bonds, π‐π stacking and hydrophobic interaction. The application experiments suggested that starane was examined well on test paper with good selectivity and was quantitatively detected in water samples, implying the good real‐time and in‐situ application potential for IBM on sensing starane in real environment and daily life. [ABSTRACT FROM AUTHOR]

Intermolecular interactions with polycyclic aromatic hydrocarbons (PAHs) represent an important area of physisorption studies. These investigations are often hampered by a size of interacting PAHs, which makes the calculation prohibitively expensive. Therefore, methods designed to deal with large molecules could be helpful to reduce the computational costs of such studies. Recently we have introduced a new systematic approach for the molecular fragmentation of PAHs, denoted as AROFRAG, which decomposes a large PAH molecule into a set of predefined small PAHs with a benzene ring being the smallest unbreakable unit, and which in conjunction with the Molecules‐in‐Molecules (MIM) approach provides an accurate description of total molecular energies. In this contribution we propose an extension of the AROFRAG, which provides a description of intermolecular interactions for complexes composed of PAH molecules. The examination of interaction energy partitioning for various test cases shows that the AROFRAG3 model connected with the MIM approach accurately reproduces all important components of the interaction energy. An additional important finding in our study is that the computationally expensive long‐range electron‐correlation part of the interaction energy, that is, the dispersion component, is well described at lower AROFRAG levels even without MIM, which makes the latter models interesting alternatives to existing methods for an accurate description of the electron‐correlated part of the interaction energy. [ABSTRACT FROM AUTHOR]

Methanogenic archaea, or methanogens, are crucial in guts and rumens, consuming hydrogen, carbon dioxide, and other fermentation products. While their molecular interactions with other microorganisms are not fully understood, genomic sequences provide information. The first genome sequences of human gut methanogens, Methanosphaera stadtmanae and Methanobrevibacter smithii, revealed genes encoding adhesin-like proteins (ALPs). These proteins were also found in other gut and rumen methanogens, but their characteristics and functions remain largely unknown. This study analyzes the ALP repertoire of M. stadtmanae and M. smithii using AI-guided protein structure predictions of unique ALP domains. Both genomes encode more than 40 ALPs each, comprising over 10% of their genomes. ALPs contain repetitive sequences, many of which are unmatched in protein domain databases. We present unique sequence signatures of conserved ABD repeats in ALPs and propose a classification based on domain architecture. Our study offers insights into ALP features and how methanogens may interact with other microorganisms. [ABSTRACT FROM AUTHOR]

Organ-specific aging is increasingly recognized for its research significance, with liver aging demonstrating particular relevance due to its central role in metabolism. We have pioneered the discovery that the expression of ESRRG in the liver positively correlates with age and have established its association with clinical characteristics, including hepatic edema. Our findings link liver aging to a shift in oxidative stress states, where ESRRG, a crucial nuclear receptor responsive to oxidative stress, may be modulated by various small molecules. Through virtual screening of a natural medicinal molecule database followed by further validation, we confirmed that the natural compound Tanshinone IIA mitigates oxidative stress-induced damage in the liver via the ESRRG/Cyp2e1 pathway, thus decelerating liver aging. Importantly, our study also explores the dynamic impact of Tanshinone IIA on ESRRG conformation, providing a profound understanding of its molecular interactions with ESRRG and laying a foundation for the rational design of small molecules based on natural compounds. [ABSTRACT FROM AUTHOR]

Neuropathic pain (NP) is characterized by hyperalgesia, allodynia, and spontaneous pain. Hyperpolarization-activated cyclic nucleotide-gated (HCN) channel involved in neuronal hyperexcitability, has emerged as an important target for the drug development of NP. HCN channels exist in four different isoforms, where HCN1 is majorly expressed in dorsal root ganglion having an imperative role in NP pathophysiology. A specific HCN1 channel inhibitor will hold the better potential to treat NP without disturbing the physiological roles of other HCN isoforms. The main objective is to identify and analyze the chemical properties of scaffolds with higher HCN1 channel specificity. The 3D-QSAR studies highlight the hydrophobic & hydrogen bond donor groups enhance specificity towards the HCN1 channel. Further, the molecular interaction of the scaffolds with the HCN1 pore was studied by generating an open-pore model of the HCN1 channel using homology modelling and then docking the molecules with it. In addition, the important residues involved in the interaction between HCN1 pore and scaffolds were also identified. Moreover, ADME predictions revealed that compounds had good oral bioavailability and solubility characteristics. Subsequently, molecular dynamics simulation studies revealed the better stability of the lead molecules A7 and A9 during interactions and ascertained them as potential drug candidates. Cumulative studies provided the important structural features for enhancing HCN1 channel-specific inhibition, paving the way to design and develop novel specific HCN1 channel inhibitors. [ABSTRACT FROM AUTHOR]

Molecular assembly is promising in the construction of advanced materials, obtaining structures with specific functions. In-depth investigation of the relationships between the formation, dynamics, structure, and functionality of the specific molecular assemblies is one of the greatest challenges in nanotechnology and chemistry, which is essential in the rational design and development of functional materials for a variety of applications. Super-resolution microscopy (SRM) has been used as a versatile tool for investigating and elucidating the structures of individual molecular assemblies with its nanometric resolution, multicolor ability, and minimal invasiveness, which are also complementary to conventional optical or electronic techniques that provide the direct observation. In this review, we will provide an overview of the representative studies that utilize SRM to probe molecular assemblies, mainly focusing on the imaging of biomolecular assemblies (lipid-based, peptide-based, protein-based, and DNA-based), organic–inorganic hybrid assemblies, and polymer assemblies. This review will provide guidelines for the evaluation of the dynamics of molecular assemblies, assembly and disassembly processes with distinct dynamic behaviors, and multicomponent assembly through the application of these advanced imaging techniques. We believe that this review will inspire new ideas and propel the development of structural analyses of molecular assemblies to promote the exploitation of new-generation functional materials. [ABSTRACT FROM AUTHOR]

Pre-clinical studies suggest that extracts prepared from the fruits of Vitex agnus castus (VAC) interact with dopamine D2 receptors, leading to reduced prolactin secretion. In previous experiments, dopaminergic activity was mostly evaluated using radioligand binding assays or via the inhibition of prolactin release from rat pituitary cells. Diterpenes featuring a clerodadienol scaffold were identified as major active compounds, but no conclusive data regarding their potency and intrinsic activity are available. Utilising advances in chromatography, we re-examined this topic using HPLC-based tracking of bioactivity via microfractionation of the VAC extract Ze 440. Using a cAMP-based assay, we measured dopaminergic activity in CHO-K1 cells that overexpress the human D2 receptor. Six diterpenes were isolated from two active HPLC microfractions. Viteagnusin I emerged as the most potent diterpene (EC50: 6.6 µM), followed by rotundifuran (EC50: 12.8 µM), whereas vitexilactone was inactive (EC50: >50 µM). Interestingly, triterpenes were also identified as active, with 3-epi-maslinic acid being the most active compound (EC50: 5.1 µM). To better understand these interactions at the molecular level, selected diterpenes and triterpenes were analysed through molecular docking against D2 receptor structures. Our data show that the dopaminergic activity of VAC diterpenes seems to depend on the configuration and on ring substitution in the side chain. This study also highlights for the first time the dopaminergic contribution of triterpenes such as 3-epi-maslinic acid. [ABSTRACT FROM AUTHOR]

Straightforward synthetic access to bis‐pyrazole derivatives has presented. The titled bis‐pyrazole derivative: 3′,5‐diphenyl‐1′,2‐bis(5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidin‐4‐yl)‐1′H,2H‐[3,4′‐bispyrazol]‐5′‐ol 3 was obtained from the reaction of pyran‐2,4‐dione 1 and 4‐hydrazineyl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidine 2 in ethanol in a one‐step reaction. The other bis‐pyrazole derivative: 5,5′‐diphenyl‐1′H,2H‐[3,4′‐bispyrazol]‐3′‐ol 5 formed from hydrazinolysis of pyran‐2,4‐dione 1 or (E)‐3‐((allylamino)(phenyl)methylene)‐6‐phenyl‐2H‐pyran‐2,4(3H)‐dione 4 in ethanol. The molecular structure of both compounds elucidated by X‐ray crystallographic identification and spectrophotometric tools. The supramolecular structure of 3 could be described as a hydrogen bonded dimer via O–H...N interactions which are further connected by π...π contacts. Hirshfeld analysis showed the significance of the N...H, O...H, C...H, C...C, N...N, C...O and H...H interactions. These contacts contributed by 14.4%, 3.2%, 16.4%, 3.9%, 1.0%, 0.4% and 42.7%, respectively from the whole interactions occurred in the crystal. The dnorm, shape index and curvedness maps revealed the importance of π–π stacking interactions in the molecular packing where the % C...C is 3.9%. In case of 5, the short N...H, C...H, and H...H contacts contributed by 15.5%–17.0%, 28.3%–36.7% and 37.8%–45%, respectively in the molecular packing. [ABSTRACT FROM AUTHOR]

Hemp seed protein isolates (HPI) were used to produce a gel through probiotic fermentation. This study assessed how fermentation time (ranging from 0 to 16 h) affected the physicochemical properties of the HPI gel. The results indicated that gel formation began after 8 h of fermentation, as demonstrated by a pH decrease, an increase in particle size, and the development of aggregation observed through fluorescence and scanning electron microscopy. The gel produced after 16 h of fermentation showed the highest viscosity, storage modulus, and gel strength, attributed to stronger molecular interactions, including non-covalent and covalent crosslinking. However, the gel produced after 12 h of fermentation showed the highest water-holding capacity, and extending the fermentation beyond 12 h caused a decrease in water-holding capacity. Additionally, the subunits tended to form polymers after fermentation, suggesting that gel formation was influenced by both acidification and specific covalent crosslinking. These findings propose that HPI could serve as a viable alternative for developing plant-based gel products. [ABSTRACT FROM AUTHOR]

Bronchoalveolar lavage (BAL) is used by researchers to study molecular interactions within healthy and diseased human lungs. However, the utility of BAL fluid measurements may be limited by difficulties accounting for dilution of the epithelial lining fluid (ELF) sampled and inconsistent collection techniques. The use of endogenous markers to estimate ELF dilution has been proposed as a potential method to normalize acellular molecule measurements in BAL fluid, but these markers are also imperfect and prone to inaccuracy. The focus of this report is to review factors that affect the interpretation of acellular molecule measurements in lung ELF and present original data comparing the performance of several BAL dilution markers during health and in a human endobronchial endotoxin challenge model of acute inflammation. Our findings suggest that incomplete ELF and lavage fluid mixing, flux of markers across the alveolar barrier, and lung inflammation are all possible factors that can affect marker performance. Accounting for these factors, we show that commonly used markers including urea, total protein, albumin, and immunoglobulin M are likely unreliable BAL dilution markers. In contrast, surfactant protein D appears to be less affected by these factors and may be a more accurate and biologically plausible marker to improve the reproducibility of acellular BAL component measurements across individuals during health and inflammatory states. NEW & NOTEWORTHY: In this report, mathematical prediction models and real-world measurements are used to compare the performance of molecular markers of dilution in bronchoalveolar lavage fluid samples. Effects of acute inflammation within individual subjects are highlighted. These findings inform recommendations for normalizing measurements across bronchoalveolar lavage samples and highlight the need for additional markers to improve the rigor of translational studies utilizing bronchoalveolar lavage measurements. [ABSTRACT FROM AUTHOR]

Alzheimer's disease (AD) is the most prevalent type of dementia; therefore, there is a high demand for therapeutic medication targeting it. In this context, extensive research has been conducted to identify molecular targets for drugs. AD manifests through two primary pathological signs: senile plaques and neurofibrillary tangles, caused by accumulations of amyloid-beta (Aβ) and phosphorylated tau, respectively. Thus, studies concerning the molecular mechanisms underlying AD etiology have primarily focused on Aβ generation and tau phosphorylation, with the anticipation of uncovering a signaling pathway impacting these molecular processes. Over the past two decades, studies using not only experimental model systems but also examining human brains have accumulated fragmentary evidences suggesting that REELIN signaling pathway is deeply involved in AD. Here, we explore REELIN signaling pathway and its involvement in memory function within the brain and review studies investigating molecular connections between REELIN signaling pathway and AD etiology. This review aims to understand how the manipulation (activation) of this pathway might ameliorate the disease's etiology. • Reelin signal is essential for learning and memory formation. • Significant number of studies reported interactions between Reelin signal components and Alzheimer's disease related molecules. • A recent study reported that activated mutation in REELIN gene in human ameliorates Alzheimer's disease caused by a mutation in Presenilin gene, but interpretation of this study needs additional experiments. [ABSTRACT FROM AUTHOR]

Microbial communities thrive through interactions and communication, which are challenging to study as most microorganisms are not cultivable. To address this challenge, researchers focus on the extracellular space where communication events occur. Exometabolomics and interactome analysis provide insights into the molecules involved in communication and the dynamics of their interactions. Advances in sequencing technologies and computational methods enable the reconstruction of taxonomic and functional profiles of microbial communities using high-throughput multi-omics data. Network-based approaches, including community flux balance analysis, aim to model molecular interactions within and between communities. Despite these advances, challenges remain in computer-assisted biosynthetic capacities elucidation, requiring continued innovation and collaboration among diverse scientists. This review provides insights into the current state and future directions of computer-assisted biosynthetic capacities elucidation in studying microbial communities. ONE SENTENCE SUMMARY: Computer-assisted biosynthetic capacities elucidation accelerates our ability to interpret microbial interactions, allowing us to understand better and establish a balance within ecosystems. [ABSTRACT FROM AUTHOR]

The formation of bacterial biofilms in the human body and on medical devices is a serious human health concern. Infections related to bacterial biofilms are often chronic and difficult to treat. Detailed information on biofilm formation and composition over time is essential for a fundamental understanding of the underlying mechanisms of biofilm formation and its response to anti-biofilm therapy. However, information on the chemical composition, structural components of biofilms, and molecular interactions regarding metabolism- and communication pathways within the biofilm, such as uptake of administered drugs or inter-bacteria communication, remains elusive. Imaging these molecules and their distribution in the biofilm increases insight into biofilm development, growth, and response to environmental factors or drugs. This systematic review provides an overview of molecular imaging techniques used for bacterial biofilm imaging. The techniques included mass spectrometry-based techniques, fluorescence-labelling techniques, spectroscopic techniques, nuclear magnetic resonance spectroscopy (NMR), micro-computed tomography (µCT), and several multimodal approaches. Many molecules were imaged, such as proteins, lipids, metabolites, and quorum-sensing (QS) molecules, which are crucial in intercellular communication pathways. Advantages and disadvantages of each technique, including multimodal approaches, to study molecular processes in bacterial biofilms are discussed, and recommendations on which technique best suits specific research aims are provided. [ABSTRACT FROM AUTHOR]

Antibacterial agents play a crucial role in healthcare and public health by combating bacterial infections. However, the emergence of antibiotic resistance necessitates a deeper understanding of 6 their mechanisms of action. This review explores the use of spectroscopic techniques, including UV-Vis, FTIR, NMR, Raman spectroscopy, mass spectrometry, and fluorescence spectroscopy, to elucidate the mechanisms of action (MOA) of antibacterial agents in the period from 2003 to 2024. The review discusses how these techniques can elucidate the MOA of classical antibiotics, antiseptics and antimicrobial peptides. Since these spectroscopic techniques provide valuable insights into the molecular interactions between antibacterial agents and bacteria, offering a comprehensive understanding of their mechanisms at a molecular level. By studying electronic transitions, chemical bond vibrations, metabolomics, and protein interactions, researchers can gain in-depth knowledge of antibacterial MOAs. This knowledge can inform the development of improved treatments and strategies to combat bacterial resistance, leading to better patient outcomes and global public health. [ABSTRACT FROM AUTHOR]

Background: Proteins and anionic octenyl succinic anhydride (OSA)‐modified starch (OSA‐starch) are common ingredients in food systems. The interactions between OSA‐starch and protein are found to alter the structural and functional properties of the protein–OSA‐starch complexes. In this regard, the close understanding of the relationship among the molecular interactions between whey protein isolate (WPI) and OSA–high amylose corn starch (HAS), structure changes and rheological, digestibility and release properties of WPI‐OSA‐HAS was investigated. Results: The molecular interactions of WPI–OSA–HAS were significant for increasing the surface rough, solubility, storage modulus and loss modulus, but decreasing the R1047/1022 values. For the nutritional evaluation, the anti‐digestibility of WPI–OSA–HAS was enhanced with increased resistant starch + slowly digestible starch contents and decreased equilibrium hydrolysis percentage and kinetic constant. During the digestion, part of the starch granule, OSA groups and WPI were lost, but the loss was lower than for OSA–HAS. Furthermore, the results of curcumin‐loaded WPI–OSA–HAS in simulated gastrointestinal fluids demonstrated that curcumin could be gradually released to simulate colonic fluid. Notably, the interaction between WPI and OSA–HAS depended on the WPI concentration with the stronger molecular interactions obtained at 35% concentration. Conclusion: These results provided important information concerning how to adjust the rheological, anti‐digestibility and release properties of WPI–OSA–HAS through altering the electrostatic interactions and hydrophobic interactions of WPI–OSA–HAS. © 2024 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Salamo‐type ligand H2L was designed and synthesized and reacted with Cu (II) and Zn (II) acetate, respectively, to obtain two binuclear Cu (II) and Zn (II) complexes: [Cu2(L)2]·2CH3OH (1) and [Zn2(L)2] (2) having the same coordination number but distinct geometries. Complex 1 is a Cu (II) complex containing two crystalline ethanol molecules, where two Cu (II) atoms are surrounded by two utterly deprotonated (L)2− parts, forming slightly twisted tetragonal pyramidal configurations of pentacoordinate. In complex 2, two utterly deprotonated (L)2− parts surround two Zn (II) atoms, forming pentadentate twisted triangular bipyramidal configurations. The complexes were elucidated via IR analyses and ultraviolet spectroscopy. Using DFT theoretical calculation, MEPs, IRI, and Hirshfeld surface analysis to investigate further the molecular interactions and reaction sites. Ultimately, the fluorescence characteristics of H2L and its complexes 1 and 2 were discussed. [ABSTRACT FROM AUTHOR]

Three new Zn(II) Schiff base complexes, [ZnLCl2] (1), [ZnLBr2] (2) and [ZnL(SCN)2] (3), have been synthesized by adding Zn(II) salts of chloride and bromide to a compartmental ligand with NNO donor prepared through the simple condensation of pyridine‐2‐carboxaldehyde and a substituted aniline. The complexes have been identified using standard physicochemical methods, and their solid‐state structures have been determined through single‐crystal X‐ray analysis. The phosphatase‐like activity of all three complexes has been investigated using 4‐NPP as the model substrate in a DMSO/water medium. Complex 1 exhibits the highest level of phosphatase activity. The reactivity trend shows that complex 1 > complex 2 > complex 3. A plausible mechanism and the causes underlying the activity trend have been explored through DFT study, ESI‐mass spectra and 31P experiments. Complex 1 shows promising potential for use in gene‐targeted therapeutics due to its remarkable performance in DNA digestion. The excellent DNA cleavage result of complex 1 has led to the investigation of its molecular docking interaction with the liver cancer 2 receptor to study its anti‐liver cancer activity. Furthermore, in vitro anticancer activity of complex 1 also shows excellent antiproliferative activity against hepatocellular carcinoma. [ABSTRACT FROM AUTHOR]

In the present investigation, we report the theoretical analysis of mithramycin A (MTA) and mithramycin SK (MSK) binding to salmon testes DNA utilizing a modified Zimm and Bragg theory to explain the melting behavior and heat capacity of the DNA before and after drug binding. The sensitivity parameter and half width were employed in tandem to analyze the melting transition's sharpness. According to the results, a number of metrics, including transition profile, sharpness of transition, heat capacity curve, and half widths, were in good agreement with the experimental observations. The development of novel medications would be made easier by having a better understanding of the molecular interactions between pharmaceuticals and DNA. This theoretical investigation brings us a step closer to the objective of comprehending the stability of nucleic acid interactions with medications and has potential applications in the biomedical industry. [ABSTRACT FROM AUTHOR]

Carbohydrate digestive enzymes like α-amylase and α-glucosidase can be used to treat and manage diabetes. By inhibiting these enzymes, carbohydrate digestion slowed down, lowering the level of glucose entry into the bloodstream and preventing postprandial hyperglycemia. However, the effectiveness of current antidiabetic agents is limited due to their adverse effects. Therefore, the current study explored natural inhibitors from the methanol extract of rice to combat this issue. Through an integrated approach, four different rice cultivars were analysed and found that red rice methanol extract compounds stigmasterol and 1,2-benzenedicarboxylic acid interacted with α-amylase and α-glucosidase. Additionally, further research on stigmasterol directs the structure-activity relationship studies that aid in managing diabetic conditions. [ABSTRACT FROM AUTHOR]

The electrical conductivity of ionic liquids (ILs) is an important figure of merit for any electrochemical application. In this regard, we measured electrical conductivities of N,N-dimethylethanolammonium based PILs at different temperatures from T = 293.15–323.15 K, and the results are discussed in terms of the effect of temperature, hydrophobicity, and H-bonding abilities of ions on conductivity. The investigation into alterations in the electrical conductivity of ionic liquids (ILs) in both polar protic and aprotic solvents holds significant importance for advancing the industrial applications of IL solutions. To broaden the potential applications of ILs, we conducted measurements of the specific conductivity (κ) in binary mixtures involving N,N-dimethylethanolammonium carboxylates [DMEA] [Carboxylates], a protic ionic liquids (PILs), with water, ethanol, and acetonitrile at 298.15 K. The aggregation behavior of the PILs in various solvents was studied by determining the critical aggregation concentration (CAC), and standard Gibbs energy of aggregation . The findings from studies on the electrical conductivity of mixtures involving [DMEA] [Carboxylates] with molecular solvents are analyzed with a focus on ion-solvent interactions. The discussions encompass the impact of hydrophobicity, as well as the influence of H-bonding abilities exhibited by both the ionic liquid (PIL) and the solvent on the aggregation behavior observed in the mixtures. [ABSTRACT FROM AUTHOR]

Exploiting photothermal agents with second‐near‐infrared (NIR‐II, 1000−1700 nm) emission and a high photothermal conversion efficiency (PCE) is an appealing and challenging task. Herein, by simultaneously tailoring the D−A interaction and planarity in fluorophores, two donor‐acceptor (D−A) −type semiconducting polymers (SPs), T‐BTP and B‐BTP, are constructed. Compared with T‐BTP, B‐BTP shows increased intramolecular interactions and improved molecular planarity, leading to bathochromic‐shift absorption, NIR‐II emission, and high PCE. Notably, the B‐BTP NPs achieve a remarkable PCE of 84.7%, which is among the highest PCEs of SPs in NIR‐II fluorescence imaging‐guided photothermal therapy (PTT). Because of these promising features, B‐BTP NPs are successfully used in NIR‐II vascular imaging and cancer therapy. This study provides valuable guidelines for the development of high‐performance NIR‐II SPs. [ABSTRACT FROM AUTHOR]

Hydrogels, known for their mechanical and chemical similarity to biological tissues, are widely used in biotechnologies, whereas semiconductors provide advanced electronic and optoelectronic functionalities such as signal amplification, sensing, and photomodulation. Combining semiconducting properties with hydrogel designs can enhance biointeractive functions and intimacy at biointerfaces, but this is challenging owing to the low hydrophilicity of polymer semiconductors. We developed a solvent affinity-induced assembly method that incorporates water-insoluble polymer semiconductors into double-network hydrogels. These semiconductors exhibited tissue-level moduli as soft as 81 kilopascals, stretchability of 150% strain, and charge-carrier mobility up to 1.4 square centimeters per volt per second. When they are interfaced with biological tissues, their tissue-level modulus enables alleviated immune reactions. The hydrogel's high porosity enhances molecular interactions at semiconductor-biofluid interfaces, resulting in photomodulation with higher response and volumetric biosensing with higher sensitivity. [ABSTRACT FROM AUTHOR]

Hydrogels, known for their mechanical and chemical similarity to biological tissues, are widely used in biotechnologies, whereas semiconductors provide advanced electronic and optoelectronic functionalities such as signal amplification, sensing, and photomodulation. Combining semiconducting properties with hydrogel designs can enhance biointeractive functions and intimacy at biointerfaces, but this is challenging owing to the low hydrophilicity of polymer semiconductors. We developed a solvent affinity–induced assembly method that incorporates water-insoluble polymer semiconductors into double-network hydrogels. These semiconductors exhibited tissue-level moduli as soft as 81 kilopascals, stretchability of 150% strain, and charge-carrier mobility up to 1.4 square centimeters per volt per second. When they are interfaced with biological tissues, their tissue-level modulus enables alleviated immune reactions. The hydrogel’s high porosity enhances molecular interactions at semiconductor-biofluid interfaces, resulting in photomodulation with higher response and volumetric biosensing with higher sensitivity. [ABSTRACT FROM AUTHOR]

Anxiety is a natural response to stress, characterized by feelings of worry, fear, or unease. The current research was conducted to investigate the anxiolytic effect of indirubin (IND) in different behavioral paradigms in Swiss albino mice. To observe the animal's behavioural response to assess anxiolytic activity, different tests were performed, such as the open‐field (square cross, grooming, and rearing), swing, dark‐light, and hole cross tests. The experimental mice were administered IND (5 and 10 mg/kg, p.o.), where diazepam (DZP) and vehicle were used as positive and negative controls, respectively. In addition, a combination treatment (DZP+IND‐10) was provided to the animals to determine the modulatory effect of IND on DZP. Molecular docking approach was also conducted to determine the binding energy of IND with the GABAA receptor (α2 and α3 subunits) and pharmacokinetics were also estimated. The findings revealed that IND dose‐dependently significantly (p<0.05) reduced the animal's movement exerting calming behavior like DZP. IND also demonstrated the highest docking score (−7.7 kcal/mol) against the α3 subunit, while DZP showed a lower docking value (−6.4 kcal/mol) than IND. The ADMET analysis revealed that IND has proper drug‐likeness and pharmacokinetic characteristics. In conclusion, IND exerted anxiolytic effects through GABAergic Pathways. [ABSTRACT FROM AUTHOR]

Biredox deep‐eutectic solvents (DESs)‐based electrolytes have shown unique features in non‐aqueous asymmetrical redox flow batteries (RFBs) that can potentially mitigate the crossover issue. However, strong intermolecular interactions among the electrolyte constituents in DESs bring in practical challenges such as limited mass transfer rates, slow redox kinetics, and degraded cyclability. Here, by using a novel biredox‐type DES based on 4‐methoxy‐2,2,6,6‐tetramethyl‐1‐piperidinyloxy (4‐MeO‐TEMPO) and 3,3′‐dimethylazobenzene (3,3′‐Azo) as a model electrolyte system, the intermolecular interaction involving in the biredox DESs is unlocked by first‐principles calculations, and their influence on the electrochemical performance of biredox DESs couples is systematically investigated in comprehensive consideration of the solvents and the supporting salts. It demonstrates that employing tetrabutylammonium bis‐trifluoromethane sulfonimidate‐acetonitrile as the supporting electrolyte synergistically weakens the intermolecular interactions within the DESs, thereby significantly promoting the redox kinetics and electrochemical reversibility in non‐aqueous symmetrical RBFs. With such an optimized electrolyte, a prototype symmetrical cell under static mode is capable of delivering a high output voltage of ∼2.15 V, a decent cyclability, and the exceptional rate capability with a current density of 25 mA cm−2. This study provides a simple yet effective way to develop advanced RFBs with dependable electrolyte regulation. [ABSTRACT FROM AUTHOR]

Monoamine oxidase B (MAO-B) plays a pivotal role in the deamination process of monoamines, encompassing crucial neurotransmitters like dopamine and norepinephrine. The heightened interest in MAO-B inhibitors emerged after the revelation that this enzyme could potentially catalyze the formation of neurotoxic compounds from endogenous and exogenous sources. Computational screening methodologies serve as valuable tools in the quest for novel inhibitors, enhancing the efficiency of this pursuit. In this study, 43 acefylline derivatives were docked against the MAO-B enzyme for their chemotherapeutic potential and binding affinities that yielded GOLD fitness scores ranging from 33.21 to 75.22. Among them, five acefylline derivatives, namely, MAO-B14, MAO-B15, MAO-B16, MAO-B20, and MAO-B21, displayed binding affinities comparable to the both standards istradefylline and safinamide. These derivatives exhibited hydrogen-bonding interactions with key amino acids Phe167 and Ile197/198, suggesting their strong potential as MAO-B inhibitors. Finally, molecular dynamics (MD) simulations were conducted to evaluate the stability of the examined acefylline derivatives over time. The simulations demonstrated that among the examined acefylline derivatives and standards, MAO-B21 stands out as the most stable candidate. Density functional theory (DFT) studies were also performed to optimize the geometries of the ligands, and molecular docking was conducted to predict the orientations of the ligands within the binding cavity of the protein and evaluate their molecular interactions. These results were also validated by simulation-based binding free energies via the molecular mechanics energies combined with generalized Born and surface area solvation (MM-GBSA) method. However, it is necessary to conduct in vitro and in vivo experiments to confirm and validate these findings in future studies. [ABSTRACT FROM AUTHOR]

To enhance the photoluminescence (PL) of unconventional luminescent compounds, particularly their persistent room temperature phosphorescence (p‐RTP) performance, compressing the powder into tablets has been demonstrated as a viable approach. Nevertheless, the alterations in the emission capability of PL in compacted tablets have not been comprehensively investigated. In this study, four polyacrylamide (PAM) with controllable molecular weight (MW) are fabricated from powder to tablets, and their PL emission properties are thoroughly examined and compared with corresponding powders to elucidate the emission mechanism. As MW increases, both PL and p‐RTP emissions of the tablets gradually intensify, exhibiting significant enhancement compared to the corresponding powder while retaining the characteristic blue shift. Through small angle X‐ray scattering (SAXS), construction of molecular models for tablets, detailed analysis of molecular interactions, and theoretical calculations are conducted to reasonably explain these emission phenomena using clustering‐triggered emission (CTE) and average packing density promoted emission (PDE) mechanisms. These findings not only advance the understanding of nonconventional luminogens' emission mechanisms but also offer new insights for preparing nonconventional luminescent polymers with controllable p‐RTP emission performance. [ABSTRACT FROM AUTHOR]

Diisopropylamine (DIPA), aminomethyl propanol (AMP), amino ethoxy ethanol (AEE), diethanolamine (DEA), ethanolamine (EA), pyridine (PYR) and methyl diethanolamine (MDEA) are used for carbon capture and to sweeten sour gas, and are found in groundwater. They are also used in cosmetic products. Taurine is abundant in the body, with key biological functions linked to its charged SO groups. Interactions between SO and amines have not been studied, but can strongly affect the biological function of taurine. Fourier transform infrared spectroscopy indicates SO...HN hydrogen bonding between taurine and DIPA, AMP, AEE, DEA, EA and MDEA. These interactions induce the formation of hydrophobic amine-taurine clusters, thus decreasing amine miscibility in water, as revealed by light scattering. This effect is most marked for DIPA, leading to turbid mixtures indicative of micron-sized droplets. PYR and taurine likely interact via S...N bonding. This study offers insights regarding potential mechanisms of amine toxicity to humans. [ABSTRACT FROM AUTHOR]

In 2023, the ImaBio consortium (imabio-cnrs.fr), an interdisciplinary life microscopy research group at the Centre National de la Recherche Scientifique, celebrated its 20th anniversary. ImaBio contributes to the biological imaging community through organization of MiFoBio conferences, which are interdisciplinary conferences featuring lectures and hands-on workshops that attract specialists from around the world. MiFoBio conferences provide the community with an opportunity to reflect on the evolution of the field, and the 2023 event offered retrospective talks discussing the past 20 years of topics in microscopy, including imaging of multicellular assemblies, image analysis, quantification of molecular motions and interactions within cells, advancements in fluorescent labels, and laser technology for multiphoton and label-free imaging of thick biological samples. In this Perspective, we compile summaries of these presentations overviewing 20 years of advancements in a specific area of microscopy, each of which concludes with a brief look towards the future. The full presentations are available on the ImaBio YouTube channel (youtube.com/@gdrimabio5724). [ABSTRACT FROM AUTHOR]