Interaction Cavity Research Articles

Gentidelasides A-G: loganin derivatives from Gentiana delavayi with reducing Aβ secretion via suppressing BACE1 expression.

Gentidelasides A-G (1-7) seven unreported loganin derivatives and fourteen known compounds (8-21) were isolated from the flowers of Gentiana delavayi Franch. Their structures including absolute configurations were unambiguously elucidated by analysis of extensive NMR spectroscopy, ECD, and HRESIMS, as well as enzymatic hydrolysis. In vitro bioassay, compound 7 showed obvious inhibitory effects on the production of Aβ40 and Aβ42, with IC50 values of 0.052 ± 0.0023 nM and 1.52 ± 0.95 nM, respectively, which probably exert their prevention of Alzheimer's disease by inhibiting the expression of β-site amyloid precursor protein cleaving enzyme 1. The molecular docking simulation revealed that compound 7 inhibited BACE1 through hydrophilic and hydrophobic interactions in the active site cavities.

Chaos and regularities in cavity assisted two-channel nonlinear coupler

This paper presents a study of the dynamical behavior in a cavity-assisted two-channel Kerr nonlinear directional coupler. Applying a deterministic periodic laser pump to a two-channel coupled system led to a range of dynamic behaviors, encompassing periodicity, quasiperiodicity, chaoticity and hyperchaoticity. This is confirmed by the exploration of the Lyapunov exponents, Poincaré sections and bifurcation diagrams for resonance and low cavity detuning. For low cavity detuning, chaos arises when the laser pump’s amplitude is large. This is due to higher interactions between photons and the cavity, resulting in more photons inside and higher nonlinearity. On the other hand, the reduced interactions in high cavity detuning displayed regular behavior which is explained qualitatively.

Identification of Potent Inhibitors of Akt Kinases inhibitors from natural sources for Therapeutic Targeting of Oral Squamous Cell Carcinoma

BackgroundPlant-based natural compounds are effective cancer cell proliferation inhibitors. Consequently, the quest for these compounds for the treatment of cancer has become increasingly competitive and has opened up new avenues for drug development. The current investigation extensively addressed the virtual screening and structure-based prediction of compounds derived from natural products against Protein kinase B-alpha (PKBα, also known as Ak/4GV1).Material and MethodsIn this study, we conducted a thorough screening of putative PKBα inhibitors from a natural products library, and subsequently performed molecular modeling.ResultsThis research identified Irciniastatin B, Irciniastatin A, Pseudoceroxime D, (1'S)-7-chloroaverantin as the top four potential PKBα inhibitors from the library of natural products, whose Glide docking scores range from -10.689 to -7.567 kcal/mol. The RMSD and RMSF analysis reveals that all four ligands remain stable and maintain their interaction throughout the simulation time. The MM/GBSA (ranging from -37.26 to -51.02 kcal/mol) predicted binding affinities are in strong co-relation with that of the docking score, which not only supports the docking results but also suggests that Irciniastatin B exhibits superior binding affinity towards PKBα amongst all four studied compounds. Moreover, the interaction analysis also indicates that Irciniastatin B establishes at least 12 interactions with the neighbouring residues whereas, Irciniastatin A, Pseudoceroxime D, and (1'S)-7-chloroaverantin compounds were able to establish 8-9 interactions in the binding cavity of PKBα. ADMET assessment of the selected compounds was also noted to be within acceptable ranges.ConclusionKeeping in view these findings, Irciniastatin B might be a promising candidate for drug discovery against PKBα inhibitors.

Host-microbe interactions in the nasal cavity of dogs with chronic idiopathic rhinitis.

Chronic rhinitis (CR) is a frustrating clinical syndrome in dogs and our understanding of the disease pathogenesis in is limited. Increasingly, host-microbe interactions are considered key drives of clinical disease in sites of persistent mucosal inflammation such as the nasal and oral cavities. Therefore, we applied next generation sequencing tools to interrogate abnormalities present in the nose of dogs with CR and compared immune and microbiome profiles to those of healthy dogs. Host nasal cell transcriptomes were evaluated by RNA sequencing, while microbial communities were assessed by 16S rRNA sequencing. Correlation analysis was then used to identify significant interactions between nasal cell transcriptomes and the nasal microbiome and how these interactions were altered in animals with CR. Notably, we observed significant downregulation of multiple genes associated with ciliary function in dogs with CR, suggesting a previously undetected role for ciliary dysfunction in this syndrome. We also found significant upregulation of immune genes related to the TNF-α and interferon pathways. The nasal microbiome was also significantly altered in CR dogs, with overrepresentation of several potential pathobionts. Interactome analysis revealed significant correlations between bacteria in the genus Porphyromonas and the upregulated host inflammatory responses in dogs with CR, as well as defective ciliary function which was correlated with Streptococcus abundance. These findings provide new insights into host-microbe interactions in a canine model of CR and indicate the presence of potentially causal relationships between nasal pathobionts and the development of nasal inflammation and ciliary dysfunction.

Do Molecular Geometries Change Under Vibrational Strong Coupling?

As pioneering experiments have shown, strong coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and even affect chemical reactivity. However, the current theoretical description is limited and far from complete. To explore the origin of this exciting observation, we investigate how the molecular structure changes under strong light-matter coupling using an ab initio method based on the cavity Born-Oppenheimer Hartree-Fock ansatz. By optimizing H2O and H2O2 resonantly coupled to cavity modes, we study the importance of reorientation and geometric relaxation. In addition, we show that the inclusion of one or two cavity modes can change the observed results. On the basis of our findings, we derive a simple concept to estimate the effect of the cavity interaction on the molecular geometry using the molecular polarizability and the dipole moments.

Predicting multiple taste sensations with a multiobjective machine learning method

Taste perception plays a pivotal role in guiding nutrient intake and aiding in the avoidance of potentially harmful substances through five basic tastes - sweet, bitter, umami, salty, and sour. Taste perception originates from molecular interactions in the oral cavity between taste receptors and chemical tastants. Hence, the recognition of taste receptors and the subsequent perception of taste heavily rely on the physicochemical properties of food ingredients. In recent years, several advances have been made towards the development of machine learning-based algorithms to classify chemical compounds’ tastes using their molecular structures. Despite the great efforts, there remains significant room for improvement in developing multi-class models to predict the entire spectrum of basic tastes. Here, we present a multi-class predictor aimed at distinguishing bitter, sweet, and umami, from other taste sensations. The development of a multi-class taste predictor paves the way for a comprehensive understanding of the chemical attributes associated with each fundamental taste. It also opens the potential for integration into the evolving realm of multi-sensory perception, which encompasses visual, tactile, and olfactory sensations to holistically characterize flavour perception. This concept holds promise for introducing innovative methodologies in the rational design of foods, including pre-determining specific tastes and engineering complementary diets to augment traditional pharmacological treatments.

Phenytoin from antiepileptic to covid-19: Synthesis, crystal structure, DFT, HSA, MEP and green biological study of phenytoin derivative as potential covid-19 drug candidates

That's an interesting point! Phenytoin's potential in reducing cognitive deficits during COVID-19 is indeed intriguing. Its established status as an approved antiepileptic medication could lend credibility to exploring its effects on cognitive function in COVID-19 patients. This dual functionality could provide a unique angle for research and potential therapeutic interventions. This study reports the synthesis, characterization and importance of a new phenytoin derivative PD, C23H24N4O5. A biological molecular modelling study using a computer-aided tool, which is a clean technique of PD compared to the approved Phenytoin anti-COVID-19 drugs, was achieved. Docking the three compounds into 7JQ0 of COVID-19 Mpro showed the potential capability of PD compared to Phenytoin and the inhibitor. Binding affinity, for example, was -7.3, -6.9 and -6.6 kcal/mol, respectively. Noticeably, PD interacted with 75 % of the essential functional Mpro amino acids, such as G143 and H164, M49, C145, M165 and E166, comparable to the standards used. Further interesting findings that predicted compound toxicity and drug-likeness also found that PD was less toxic and bio-available as a drug than Phenytoin and the inhibitor. Superposition of our ligand PD against Phenytoin and the Inhibitor docked into7JQ0 using the same parameters showed similar interactions in the amino acid cavity, enhancing the possibility of PD being an anti-COVID-19 drug. The free computer-aided methods were used to significantly speed up the initial stages of drug discovery by narrowing down potential candidates for further laboratory testing.This compound adopts an L-shaped conformation. The lone pairs on the ring nitrogen atoms participate in π bonding in the ring. In the crystal, a layer structure was generated by NH···N, NH···O and CH···O hydrogen bonds plus CH···π(ring) interactions. Theoretical studies of the compound were calculated using the density functional theory (DFT) method with a B3LYP 6–311++G(d,p) basis set. The geometrical parameters after optimization were compared with the experimental values. Molecular Electrostatic Potential (MEP) and Hirshfeld Surface Analysis (HSA) were studied to investigate intermolecular interactions. Frontier Molecular Orbitals (FMOs), which were Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), were created, and the energy gap between these orbitals was calculated to understand the chemical stability of the molecule.

A Comprehensive Review of The Molecular Dynamic Study Of Chalcones, Coumarins and Chromones as Selective MAO‐B Inhibitors [2015‐Till Date

AbstractMolecular dynamics (MD) simulation is an in silico method used in the biomolecular level of research to study how the protein interacts with the target with time. It provides a detailed information of the protein dynamics and ligand structure with the crucial amino acid interactions. Monoamine oxidase B (MAO−B) is a crucial isoenzyme responsible for the catalyses of oxidative deamination of various biogenic amines in the brain and peripheral tissues. The selective inhibitors of MAO−B are considered as the management of symptoms of neurodegenerative disorders like Alzheimer's disease(AD) and Parkinson disease(PD). Recently the structural scaffolds containing chalcones, coumarins and chromones derived candidates shown potent, selective, competitive and reversible type of MAO−B inhibitors. The structural similarities between the above scaffolds can produce almost similar type of interactions in the inhibitor binding cavity of MAO−B. Numerous molecular simulation reports were supported by the above mentioned fact. The current review focus on the last ten year molecular dynamics report of chalcones, coumarins and chromones towards MAO−B inhibition. The review also focuses on the software details used in the MD dynamics simulation and the structural requirement from each class of compound for the recognition of MAO−B inhibitory activity.

Microstructure-Assisted Wafer-Scale Fabrication of Perovskite Microlaser Arrays.

All inorganic lead halide perovskites exhibit fascinating optical and optoelectronic characteristics for on-chip lasing, but the lack of precise control of wafer-scale fabrication for perovskite microstructure arrays restricts their potential applications in on-chip-integrated devices. In this work, a microstructure-template assisted crystallization method is demonstrated via a designed chemical vapor deposition process, achieving the controllable fabrication of homogeneous perovskite micro-hemispheroid (PeMH) arrays spanning the entire surface area of a 4-inch wafer. Benefiting from the low-loss whispering gallery resonance and plasmon-enhanced light-matter interactions in well-confined hybrid cavities, this CsPbX3/Ag (X = Cl, Br) plasmonic microlasers exhibit quite low thresholds below 10µJcm-2. Interestingly, these thresholds can be efficiently modulated through the manipulation of plasmonic resonance and electromagnetic field mode in PeMHs owning various diameters. This strategy not only provides a valuable methodology for the large-scale fabrication of perovskite microstructures but also endorses the potential of all-inorganic perovskite nanostructures as promising candidates for on-chip-integrated light sources.

Electron-photon exchange-correlation approximation for quantum-electrodynamical density-functional theory

Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham formulation of QEDFT needs approximations for the generally unknown exchange-correlation functional. In addition to the usual electron-electron exchange-correlation potential, an approximation for the electron-photon exchange-correlation potential is needed. A recent electron-photon exchange functional [C. Schäfer , ], derived from the equation of motion of the nonrelativistic Pauli-Fierz Hamiltonian, shows robust performance in one-dimensional systems across weak- and strong-coupling regimes. Yet, its performance in reproducing electron densities in higher dimensions remains unexplored. Here we consider this QEDFT functional approximation from one- to three-dimensional finite systems and across weak to strong light-matter couplings. The electron-photon exchange approximation provides excellent results in the ultrastrong-coupling regime. However, to ensure accuracy also in the weak-coupling regime across higher dimensions, we introduce a computationally efficient renormalization factor for the electron-photon exchange functional, which accounts for part of the electron-photon correlation contribution. These findings extend the applicability of photon-exchange-based functionals to realistic cavity-matter systems, fostering the field of cavity QED (quantum-electrodynamics) materials engineering. Published by the American Physical Society 2024

Unsteady Interaction Between Purge Flow and Secondary Flow in High-Lift Low Pressure Turbine

Abstract The coupling effect between the complex vortex system and the rim purge flow in the endwall region of a high-lift low pressure turbine (LPT) will significantly influence the evolution of secondary flow and the corresponding losses. This paper focused on the unsteady interaction mechanism between the rim purge flow and the secondary flow inside the high-lift LPT under the periodic wake passing. The large eddy simulation (LES) method was used to reveal the influence mechanism of rim purge flow, rotor-stator cavity interaction and unsteady wakes on the secondary flow. Detailed experimental measurement was carried out for the flow field of high-lift LPT under the influences of static purge flow. The results showed that the rim purge flow significantly increased the overturning and underturning downstream of the endwall region, resulting in aggravating secondary loss. The rotating-rim increased the difference of the circumferential velocity between the mainstream and the purge flow, aggravating the Kelvin-Helmholtz (K-H) instability, inducing the K-H vortex structure with stronger energy amplitude, and further increasing the endwall flow loss. The incoming wakes weakened the energy amplitude of the K-H vortex at the rim purge outlet, thinned the thickness of the low-energy fluid at the blade leading edge. Additionally, the interaction between the wakes and the secondary vortices further suppressed the development of the secondary flow. Nevertheless, the incoming wakes caused additional mixing losses and made a negative impact on the overall aerodynamic performance of the high-lift LPT.

In-situ TEM characterization and atomistic simulation of cavity generation and interaction in tungsten at 800 °C under dual W2+/He+ irradiation

In this work, we have investigated the role of pre-existing nano-scale cavities and irradiation sequence in helium clustering, and in the evolution of the cavity population in tungsten at 800 °C, by performing in-situ Transmission Electron Microscopy (TEM) characterizations under dual-beam W2+(600 keV)/He+(10 keV) irradiation to a total dose of 0.351 dpa, and supported by atomistic simulations. Pre-existing cavities, induced by single W2+ irradiation to 0.256 dpa, were seen to attract induced defects from subsequent irradiations, resulting in enhanced cavity size and a reduced number density in sequential irradiation when compared to concurrent irradiation. Such cavities developed faceted geometries and saturated in number density at an additional 0.051 dpa induced by He+ exposure in the sequential irradiation. In contrast, concurrent irradiations generate a denser cavity distribution that showed no sign of saturation or faceting up to the total irradiation damage of 0.351 dpa. In addition, Molecular Dynamics and Statics simulations were performed using LAMMPS software. These showed the pre-existing cavities to be trapping sites for helium atoms. Despite the large binding energy of ∼6 eV of those cavities, He-He interactions still occurred beyond the effective radius of such sinks, leading to additional He-He clustering not seeded by neighbouring cavities. These results point to the importance of selecting the irradiation conditions to simulate synergistic ion effects on cavity formation and evolution in plasma-facing tungsten-base materials.

Exploring optical tomography dynamics for a dissipative coherent cavity in interaction with two-level atomic system

In this paper, we explore the optical tomography and quantum coherence dynamics for a coherent cavity field interacting with a two-level atom via intensity dependent coupling. We derive a specific solution to the master equation for the Jaynes–Cummings model, considering cavity damping. This solution reveals how the atom coherent-cavity interactions can produce new coherent states when the initial dissipative cavity-field state is coherent state or even coherent state. The effects of the atom-coherent-cavity interactions and the cavity damping, on the dynamics of the initial coherent state optical tomography and coherence is examined. In addition to the nonclassical properties, the atom-cavity interactions have a remarkable capacity to form distinct cavity field states linked to certain optical tomography distributions. Additionally, we investigate the maximal optical tomography dynamics for coherent state and even coherent state considering a range of cavity damping and detuning values.

Dynamic characteristics of polar ocean detector passing through the crushed ice zone based on the CFD-DEM method

This study provides a detailed investigation into the water entry dynamics of objects in polar crushed ice environments, aiming to support scientific advancements in polar resource exploration. Utilizing Computational Fluid Dynamics (CFD) and the Discrete Element Method (DEM), this paper meticulously examines the dynamic behaviors of objects passing through two characteristic polar environments: a single-layer crushed ice zone and a crushed ice accumulation zone. Model accuracy was validated through laboratory experiments. The study highlights significant variations in cavity evolution and interactions with crushed ice during the water entry process, revealing the complex evolution of flow fields and their influence on water entry dynamics. The presence of crushed ice notably alters the water entry pattern of projectiles, affecting splash crown formation and cavity morphology. Collisions between projectiles and crushed ice, along with crushed ice's impact on fluid flow, collectively affect the water entry state of the projectile, demonstrating the combined effect of hydrodynamic and particle collision forces. Further analysis reveals that in different crushed ice zones, crushed ice collision forces have a greater impact on projectile water entry states compared to hydrodynamics. Specifically, under single-layer crushed ice and crushed ice accumulation conditions, collision forces exceed hydrodynamic forces by 21.3 % and 38.2 %, respectively. These insights contribute to a deeper understanding of water entry processes in polar environments, informing the development of polar exploration technologies and the optimization of multi-body fluid-solid interaction algorithms.

Cavity output field nonreciprocal control via interference effects

We propose a scheme to investigate the coherent control of the output field in an asymmetrical cavity with and without atom interaction. We show that the system displays the phenomenon of nonreciprocal opacity and that broken cavity spatial symmetry is the sufficient and necessary condition to achieve nonreciprocal opacity when the relative phase of the input fields vanishes. Moreover, we also include the effect of the relative phase produced by the incoming fields and show how it realizes and modifies the nonreciprocal opacity in a symmetrical cavity. As a key result, we find that either the participation of atom–cavity interaction or the relative phase can promote the nonreciprocal opacity into a wider operating regime. Our findings show that, although nonreciprocal opacity is analogous to the optical diode effect and our system behaves like an optical isolator, it can still be operated in both forward and backward directions simultaneously.

Closed-loop electron-beam-induced spectroscopy and nanofabrication around individual quantum emitters

Abstract Color centers in diamond play a central role in the development of quantum photonic technologies, and their importance is only expected to grow in the near future. For many quantum applications, high collection efficiency from individual emitters is required, but the refractive index mismatch between diamond and air limits the optimal collection efficiency with conventional diamond device geometries. While different out-coupling methods with near-unity efficiency exist, many have yet to be realized due to current limitations in nanofabrication methods, especially for mechanically hard materials like diamond. Here, we leverage electron-beam-induced etching to modify Sn-implanted diamond quantum microchiplets containing integrated waveguides with a width and thickness of 280 nm and 200 nm, respectively. This approach allows for simultaneous high-resolution imaging and modification of the host matrix with an open geometry and direct writing. When coupled with the cathodoluminescence signal generated from the electron–emitter interactions, we can monitor the enhancement of the quantum emitters in real-time with nanoscale spatial resolution. The operando cathodoluminescence measurement and fabrication around single photon emitters demonstrated here provide a new foundation for the potential control of emitter–cavity interactions in integrated quantum photonics.

Graph states of atomic ensembles engineered by photon-mediated entanglement

Graph states are a broad family of entangled quantum states, each defined by a graph composed of edges representing the correlations between subsystems. Such states constitute versatile resources for quantum computation and quantum-enhanced measurement. Their generation and engineering require a high level of control over entanglement. Here we report on the generation of continuous-variable graph states of atomic spin ensembles, which form the nodes of the graph. We program the entanglement structure encoded in the graph edges by combining global photon-mediated interactions in an optical cavity with local spin rotations. By tuning the entanglement between two subsystems, we either localize correlations within each subsystem or enable Einstein–Podolsky–Rosen steering—a strong form of entanglement that enables the extraction of precise information from one subsystem through measurements on the other. We further engineer a four-mode square graph state, highlighting the flexibility of our approach. Our method is scalable to larger and more complex graphs, laying groundwork for measurement-based quantum computation and advanced protocols in quantum metrology.

Highly efficient and selective capture of uranium from groundwater by using an ultrathin 2D MOF nanosheet with pocket-like cavities

Highly efficient and selective removal of uranium from aqueous media is crucial for the sustained development of nuclear energy. Herein, we utilized the intrinsic advantages of two-dimensional (2D) metal–organic frameworks (MOFs) and developed an ultrathin 2D MOF nanosheet with cavity structure. The preconcentration of the pocket-like cavities on the MOF nanosheet and sufficient interactions with the adsorption sites in the cavity structure realized highly efficient removal of uranium from water. Even in the low concentration range of 0.05–1 ppm, relatively high removal ratios and fast adsorption kinetics still can be achieved. Additionally, the MOF nanosheet exhibited extremely high anti-interference capability, which can efficiently reduce uranium pollution (0.05–1 ppm) in acid groundwater to the safe level (≤30 ppb) recommended by World Health Organization, and the removal performance was comparable to that in deionized water. The adsorption mechanism was thoroughly studied by Fourier transform infrared analysis, X-ray photoelectron spectroscopy, and density functional theory calculations, which revealed that the interactions between uranyl ions and the carboxylate groups dominated uranium adsorption, and the H-bonding interactions in the pocket-like cavities played an important role in uranium extraction.

Tea pomace protein-ε-polylysine-anthocyanin composite nanocomplexes: Elucidation of stability, structural properties, and in vitro digestion

Nano-complexation with food proteins has been well recognized to be an effective and safe strategy to improve stability and bioavailability of bioactive compounds. In this study, we applied tea pomace protein (TP) and ε-polylysine (PLL) to load anthocyanins (ACNs), which were further characterized by scanning electron microscopy (SEM), fourier transformed infrared spectroscopy (FTIR), and fluorescence spectrum (FS). The stability and digestive characteristics in vitro were also investigated. The result showed that ACNs-loaded TP-PLL nanocomplexes (TPPLA) formed a dense three-dimension crosslinked network structure by interactions between TP and PLL, while the flakes of ACNs were dispersed in the grid. The interactions between nanocomplexes were analyzed by molecular docking and found to be mainly through hydrogen bonds on polyphenols (C3G) or electrostatic interactions in the hydrophobic cavities of TP (11 S). Compared with free ACNs, The TPPLA nanocomplexes improved its encapsulation efficiency (63.63 ± 0.50 %) and thermal retention rate (70.18 ± 0.98 %). And they presented excellent properties of controlled release during the simulated digestion in vitro. This study is the first to propose developing and utilizing tea pomace protein as a microencapsulated material and the result may promote the successful application of TPPLA nanocomplexes in foods and nutraceuticals.

Experimental characterization of the TCV dual-frequency gyrotron and validation of numerical codes including the effect of After Cavity Interaction

A dual-frequency gyrotron has been developed within the context of the recent Tokamak à Configuration Variable (TCV) upgrade. The gyrotron is designed to generate a 1 MW, 2 seconds RF wave at 84 or 126 GHz. Before integrating the gyrotrons in the TCV tokamak ECRH system, an extensive characterization of their behaviour has been performed. This paper focuses on presenting the results of these experiments at the two operating frequencies. The power measurements are systematically compared with numerical simulations. This comparison highlights the validation of numerical codes and the effect of After Cavity Interaction (ACI), a crucial factor that must be considered for achieving a good agreement between theoretical predictions and experimental results.