Search Results (14)

Background/Objectives: The current need for new antibacterial compounds that target non-classical pathways is highlighted by the emergence of multidrug-resistant Klebsiella pneumoniae. In the development of antibiotics, DNA adenine methyltransferase (Dam), a key regulator of bacterial gene expression and pathogenicity, is still underutilized. Epoxy-functionalized analogues of isatin derivatives have not been adequately investigated for their antibacterial activity, particularly as Dam inhibitors. In the pursuit of antimicrobial agents, this study synthesized an epoxy-functionalized isatin derivative (L3) using a one-pot reaction. The compound was characterized using FT-IR, ¹H-NMR, ¹³C-NMR, HR-MS, and UV–Vis spectroscopy. Methods: In silico evaluation performed by using ADMETlab3 and SwissADME. While molecular docking studies were achieved by AutoDock and Vina to find L3’s interaction with potential antibacterial target (Dam protein in K. pneumoniae). In addition, the antibacterial potential of L3 was evaluated using minimum inhibitory concentration (MIC) assays against Bacillus cereus, Bacillus pumilus, Escherichia coli, and K. pneumoniae. Results: Among these, L3 exhibited potential inhibitory activity against K. pneumoniae, with a MIC value of 93.75 μg/mL. In silico evaluations confirmed L3’s favorable drug-like properties, including potential oral bioavailability, blood–brain barrier (BBB) permeability, and low plasma protein binding (PPB). The compound satisfied Lipinski’s and other drug-likeness rules as well as getting a quantitative estimate of drug-likeness (QED) score of 0.52. Here, a homology model of Dam protein in K. pneumoniae was generated using the SWISS-MODEL server and validated using computational tools. Targeted docking analysis revealed that L3 exhibited significant potential binding affinity against Dam protein, with binding energies of −6.4 kcal/mol and −4.85 kcal/mol, as determined by Vina and AutoDock, respectively. The associated inhibition constant was calculated as 280.35 µM. Further interaction analysis identified the formation of hydrogen bonds with TRP7 and PHE32, along with Van der Waals’ interactions involving GLY9, ASP51, and ASP179. Conclusions: These findings highlight L3 as a promising scaffold for antimicrobial drug development, particularly in targeting Dam protein in K. pneumoniae. Furthermore, the ADMET profiling and physicochemical properties of L3 support its potential as a drug-like candidate. Full article

Background: The increasing global incidence of breast cancer calls for the identification of new therapeutic targets and the assessment of possible neem-derived inhibitors by means of computational modeling and integrated genomic research. Methods: Originally looking at 59,424 genes throughout 42 samples, we investigated gene expression data from The Cancer Genome Atlas—Breast Cancer (TCGA-BRCA) dataset. We chose 286 genes for thorough investigation following strict screening for consistent expression. R’s limma package was used in differential expression analysis. The leading candidate’s protein modeling was done with Swiss-ADME and Discovery Studio. Molecular docking studies, including 132 neem compounds, were conducted utilizing AutoDock Vina. Results: Among the 286 examined, mitochondrially encoded cytochrome C oxidase III (MT—CO3) turned out to be the most greatly overexpressed gene, showing consistent elevation across all breast cancer samples. Protein modeling revealed a substantial hydrophobic pocket (volume: 627.3 ų) inside the structure of MT—CO3. Docking investigations showed five interesting neem-derived inhibitors: 7-benzoylnimbocinol, nimolicinol, melianodiol, isonimocinolide, and stigmasterol. Strong binding affinities ranging from −9.2 to −11.5 kcal/mol and diverse interactions with MT—CO3, mostly involving the residues Phe214, Arg221, and Trp58, these molecules displayed. With hydrophobic interactions dominant across all chemicals, fragment contribution analysis revealed that scaffold percentage greatly influences binding effectiveness. Stigmasterol revealed greater drug-likeness (QED = 0.79) despite minimal interaction variety, while 7-benzoylnimbocinol presented the best-balanced physicochemical profile. Conclusion: Connecting traditional medicine with current genomics and computational biology, this work proposes a methodology for structure-guided drug design and development using neem-derived chemicals and finds MT—CO3 as a potential therapeutic target for breast cancer. Full article

This paper explores methods to enhance the reproducibility of Josephson junctions, which are crucial elements in superconducting quantum technologies, when employing the Dolan technique in 30 kV e-beam processes. The study explores the influence of dose distribution along the bridge area on reproducibility, addressing challenges related to fabrication sensitivity. Experimental methods include e-beam lithography, with electron trajectory simulations shedding light on the behavior of backscattered electrons. Wedescribe the fabrication of various Josephson junction geometries and analyze the correlation between the success rates of different lithography patterns and the simulated distribution of backscattered electrons. Our findings demonstrate a success rate of up to 96.3% for the double-resist 1-step low-energy e-beam lithography process. As a means of implementation strategy, we provide a geometric example that takes advantage of simulated stability regions to administer a controlled, uniform dose across the junction area, introducing novel features to overcome the difficulties associated with fabricating bridge-like structures. Full article

Integrated Fabry–Perot cavities (IFPCs), often referred to as nanobeams due to their form factor and size, have profoundly modified the landscape of integrated photonics as a new building block for classical and quantum engineering. In this entry, the main properties of IFPCs will be summarized from the classical and quantum point of view. The classical will provide some of the main results obtained in the last decade, whereas the quantum point of view will explore cavity quantum electrodynamics (CQED), which promises to revolutionize the future “quantum internet”. Full article

We consider a scalar QED (quantum electrodynamics) model for the frictional force and the momentum fluctuations of a polarizable particle in thermal equilibrium with radiation or in hyperbolic motion in a vacuum. In the former case the loss of particle kinetic energy due to the frictional force is compensated by the increase in kinetic energy associated with the momentum diffusion, resulting in the Planck distribution when it is assumed that the average kinetic energy satisfies the equipartition theorem. For hyperbolic motion in vacuum the frictional force and the momentum diffusion are similarly consistent with an equilibrium with a Planckian distribution at the temperature $T=\hslash a/2\pi k_{B}c$. The quantum fluctuations of the momentum imply that it is only the average acceleration a that is constant when the particle is subject to a constant applied force. Full article

Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum albumin (HSA) is a known transport protein that binds PFAS at various sites, leading to bioaccumulation and long-term toxicity. In silico tools like quantitative structure-activity relationship (QSAR), read-across, and quantitative read-across structure-property relationship (q-RASPR) are proven techniques for modeling chemical toxicity based on experimental data which can be used to predict the toxicity of untested and new chemicals, while at the same time, help to identify the major features responsible for toxicity. Classification-based and regression-based QSAR models are employed in the present study to predict the binding affinities of 24 PFAS to HSA. Regression-based QSAR models revealed that the packing density index (PDI) and quantitative estimation of drug-likeness (QED) descriptors were both positively correlated with higher binding affinity, while the classification-based QSAR model showed the average connectivity index of order 4 (X4A) descriptor was inversely correlated with binding affinity. Whereas molecular docking studies suggested that PFAS with the highest binding affinity to HSA create hydrogen bonds with Arg348 and salt bridges with Arg348 and Arg485, PFAS with lower binding affinity either showed no interactions with either amino acid or only interactions with Arg348. Among the studied PFAS, perfluoroalkyl acids (PFAA) with large carbon chain length (>C10) have one of the lowest binding affinities, compared to PFAA with carbon chain length ranging from 7 to 9, which showed the highest affinity to HSA. Generalized Read-Across (GenRA) was used to predict toxicity outcomes for the top five highest binding affinity PFAS based on 10 structural analogs for each and found that all are predicted as being chronic to sub-chronically toxic to HSA. The developed in silico models presented in this work can provide a framework for designing PFAS alternatives, screening compounds currently in use, and for the study of PFAS mixture toxicity, which is an area of intense research. Full article

Spacetime torsion is known to be highly suppressed at the end of inflation, which is called preheating. This result was recently shown in (EPJ C (2022)) in the frame of Einstein–Cartan–Brans–Dicke inflation. In this paper, it is shown that a torsionful magnetogenesis in QED effective Lagrangean drives a torsion damping in order to be subsequently amplified by the dynamo effect after the generation of these magnetic fields seeds. This damping on amplification would depend upon the so-called torsion chirality. Here, a cosmic factor $gkK$ is present where K is the contortion vector and k is the wave vector which is connected to the inverse of magnetic coherence length. In a second example, we find Higgs inlationary fields in Einstein–Cartan gravity thick domain walls (DWs). Recently, a modified Einstein–Cartan gravity was given by Shaposhnikov et al. [PRL (2020)] to obtain Higgs-like inflatons as a portal to dark energy. In the case of thick DW, we assume that there is a torsion squared influence, since we are in the early universe where torsion is not so weak as in the late universe as shown by Paul and SenGupta [EPJ C (2019)] in a 5D brane-world. A static DW solution is obtained when the inflationary potential vanishes and Higgs potential is a helical function. Recently, in the absence of inflation, domain wall dynamos were obtained in Einstein–Cartan gravity (EC) where the spins of the nucleons were orthogonal to the wall. Full article

Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (a) neutral atoms and positively charged atomic ions which contain more than one bound electron, (b) negatively charged atomic ions, and (c) one-electron atoms and ions. Our procedure developed in this study is a combination of QED methods and results of the density functional theory obtained for atoms and ions. In all these systems the photoelectric effect is considered as photodetachment of the outer-most electron and our analysis is based on the results of density functional theory obtained for the electron density (radial) distribution in these atomic systems. Analytical formulas (similar to ours) for the differential and total cross sections of photoelectric effect for atomic systems from classes (a) and (b) contribute to our understanding of these systems and have not appeared in the literature, to the best of our knowledge. Full article

We review the distortions of spectra of relic neutrinos due to the interactions with electrons, positrons, and neutrinos in the early universe. We solve integro-differential kinetic equations for the neutrino density matrix, including vacuum three-flavor neutrino oscillations, oscillations in electron and positron background, a collision term and finite temperature corrections to electron mass and electromagnetic plasma up to the next-to-leading order $\mathcal{O}\left(e^3\right)$. After that, we estimate the effects of the spectral distortions in neutrino decoupling on the number density and energy density of the Cosmic Neutrino Background (C$\nu$B) in the current universe, and discuss the implications of these effects on the capture rates in direct detection of the C$\nu$B on tritium, with emphasis on the PTOLEMY-type experiment. In addition, we find a precise value of the effective number of neutrinos, $N_{\mathrm{eff}}=3.044$. However, QED corrections to weak interaction rates at order $\mathcal{O}\left(e^2{G}_F^2\right)$ and forward scattering of neutrinos via their self-interactions have not been precisely taken into account in the whole literature so far. Recent studies suggest that these neglections might induce uncertainties of $\pm ({10}^{-3}–{10}^{-4})$ in $N_{\mathrm{eff}}$. Full article

Laser-driven radiation pressure acceleration (RPA) is one of the most promising candidates to achieve quasi-monoenergetic ion beams. In particular, many petawatt systems are under construction or in the planning phase. Here, a stable radiation pressure acceleration (SRPA) scheme is investigated, in which a circularly-polarized (CP) laser pulse illuminates a $C{H}_2$ thin foil followed by a large-scale near-critical-density (NCD) plasma. In the laser-foil interaction, a longitudinal charge-separated electric field is excited to accelerate ions together with the heating of electrons. The heating can be alleviated by the continuous replenishment of cold electrons of the NCD plasma as the laser pulse and the pre-accelerated ions enter into the NCD plasma. With the relativistically transparent propagation of the pulse in the NCD plasma, the accelerating field with large amplitude is persistent, and its propagating speed becomes relatively low, which further accelerates the pre-accelerated ions. Our particle-in-cell (PIC) simulation shows that the SRPA scheme works efficiently with the laser intensity ranging from $6.85\times {10}^{21}$ W cm${}^{-2}$ to $4.38\times {10}^{23}$ W cm${}^{-2}$, e.g., a well-collimated quasi-monoenergetic proton beam with peak energy ∼1.2 GeV can be generated by a 2.74 × ${10}^{22}$ W cm${}^{-2}$ pulse, and the energy conversion efficiency from the laser pulse to the proton beam is about $16\%$. The QED effects have slight influence on this SRPA scheme. Full article

A bio-photonic cavity quantum electrodynamic (C-QED) framework could be imagined as a system in which both the “cavity” and the “atom” participating in the light-matter interaction scenario are bio-inspired. Can a cavity be made of a bio-polymer? If so, how should such a cavity appear and what are the best polymers to fabricate it? Can a bioluminescent material stand the comparison with new-fashion semiconductors? In this review we answer these fundamental questions to pave the way toward an eco-friendly paradigm, in which the ever-increasing demand for more performing quantum photonics technologies meets the ever-increasing yet silent demand of our planet to reduce our environmental footprint. Full article

We demonstrate that the non-Hermitian Hamiltonian approach can be used as a universal tool to design and describe a performance of single photon quantum electrodynamical circuits (cQED). As an example of the validity of this method, we calculate a novel six port quantum router, constructed from four qubits and three open waveguides. We have obtained analytical expressions, which describe the transmission and reflection coefficients of a single photon in general form taking into account the spread qubit’s parameters. We show that, due to naturally derived interferences, in situ tuning the probability of photon detection in desired ports. Full article

Revisiting the fast fermion damping rate calculation in a thermalized QED and/or QCD plasma in thermal equilibrium at four-loop order, focus is put on a peculiar perturbative structure which has no equivalent at zero-temperature. Not surprisingly, and in agreement with previous $C^{\star }$ -algebraic analyses, this structure renders the use of thermal perturbation theory more than questionable. Full article

Revisiting the fast fermion damping rate calculation in a thermalized momentum scale eT (QED) and/or momentum scale gT (QCD) plasma at 4-loop order, focus is put on a peculiar perturbative structure which has no equivalent at zero-temperature. Not surprisingly, and in agreement with previous $C^{★}$ -algebraic analyses, this structure renders the use of thermal perturbation theory quite questionable. Full article