Parent Nuclei Research Articles

Design, synthesis, and structure–activity relationships of xanthine derivatives as broad-spectrum inhibitors of coronavirus replication

Illuminated by insights into the hijacking of host cellular metabolism by coronaviruses, we identified an initial hit compound 7030B-C5, characterized by a xanthine scaffold, via a cellular-level phenotypic screening from a domestic repertoire of lipid-modulating agents. A series of derivatives were synthesized and optimized through comprehensive structure–activity relationship (SAR) studies focusing on the N-1, C-8, and N-7 positions of xanthine and preliminary exploration on the N-3 position and parent nucleus. Compounds 10e, 10f and 10o, featuring modifications at the N-7 position, showed inhibitory activity with half maximal effective concentration (EC50) values in the three-digit nanomolar range against human coronavirus-229Ehuman coronavirus-229E (HCoV-229E). In particular, compound 10o exerted superior potency across various coronavirus strains, including HCoV-229E, HCoV-OC43, and the Omicron variants of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Further investigations revealed that 10o acted on the post-entry stages of virus replication and exhibited a distinctive antiviral mechanism from that of clinically approved nirmatrelvir and molnupiravir. Moreover, drug combination study indicates that 10o operates additively with nirmatrelvir, molnupiravir or omicsynin B4, a dual inhibitor of host proteases for S protein priming. Additionally, in vivo assessments show that 10o has favorable pharmacokinetic and safety profiles compared to its parent compound 7030B-C5. These findings underscore the potential of 10o as a promising antiviral candidate for the treatment of current and potential future coronavirus infections.

Comprehensive review of 2[formula omitted] decay half-lives

The double-beta (2β)-decay is the rarest nuclear physics process, and its experimental half-lives (T1/2) exceed the age of the Universe from nine to fourteen orders of magnitude. Double-beta decay was observed, and its half-life was measured in 14 parent nuclei using direct, radiochemical, and geochemical methods. The decay observables are analyzed using the Evaluated Nuclear Structure Data File (ENSDF) procedures, and the recommended T1/2 were deduced. Using the calculated values of phase factors, the effective nuclear matrix elements were extracted and compared with available data. Thousands of theoretical and experimental works have been dedicated to these topics in the last 85 years, and we present two data sets of recommended values to encapsulate the results.

Calibration of an ionisation chamber for parent-progeny decay

Abstract For a single radionuclide being measured in an ionisation chamber, a calibration factor can be established that relates the ionisation current to the source activity. The same applies to a decay chain in secular equilibrium, for which the calibration factor comprises the ionisation current produced by the parent and progeny nuclei combined. The calibration of an ionisation chamber for non-equilibrated parent-progeny decay poses a problem, since the activity ratio of parent and progeny nuclei varies with time. This paper examines cases in which the half-lives of the parent and only one of the progeny in the decay series are significantly long. Thus, two calibration factors are involved which combine differently as a function of time. By means of nuclear dating of the material, the parent-progeny activity ratio can be determined and the respective contributions to the ionisation current unambiguously distinguished. Once the ionisation chamber is calibrated, two measurements taken at different times are sufficient to determine the activity and age of a parent-progeny mixture. This study presents equations for calculating the calibration factors and propagating uncertainties, illustrated with a case study focussing on the 227Th-223Ra decay chain used in alpha-immunotherapy.

Stereoisomeric separation and chiral recognition mechanism study of star cyclodextrin polymer as the chiral stationary phase

BackgroundAs the derivatives of cyclodextrin (CD), cyclodextrin polymers (CDPs) effectively increase the concentration of CD units and construct supramolecular structures with unique stereoselectivity by the structure design. CDPs have shown significant potential in chiral separation, however, the process of stereoselective interactions on chiral stationary phases (CSPs) and the specific contribution of intermolecular forces are still a challenge issue. A comprehensive understanding of the chiral recognition mechanism of CDPs will help to optimize chiral separation conditions and design new CSPs. ResultsThe star CDP with a supermolecular structure was synthesized by grafting β-CD onto the external 6-position hydroxyl groups using β-CD as the parent nucleus. The enhanced host-guest recognition ability of CD supramolecular polymer structure provided better inclusion interaction and increased chiral recognition of the isomers. The Star-CD CSP with star CDP as a chiral ligand performed satisfactory stereoisomer separation ability with the separation factor (α) up to 2.0 for various quinoline alkaloid isomers and 1.89 for catechins. To elucidate its chiral separation mechanism, molecular docking was used to construct the three-dimensional visual models of the binding sites and the contribution of non-covalent interactions between Star-CD CSP and quinoline alkaloid isomers. In addition, the formation sites of non-covalent interactions on the CD monomers of the polymer side chains were confirmed from the actual geometric structure by analyzing the NMR chemical shift changes before and after the formation of complexes between Star-CD polymers and isomers. Combined with the mutual evidence of molecular simulation and chiral NMR, the specific recognition mechanism of selector-selectand complexes was comprehensively expounded. SignificanceThe multi-mode CSP based on cyclodextrin supramolecular structure provides new ideas for the stereoisomeric separation of complex chiral components with multiple chiral centers in natural products. Not limited to the macroscopic performance of the chromatographic separation, molecular docking explored the theoretical model of chiral recognition from the molecular level. The chiral NMR analysis confirmed the credibility of the model from the geometry structure, and then the recognition mechanism of multi-mode CSP was fully elaborated combining the above three aspects.

Sonodynamic inactivation of gram-negative and gram-positive bacteria in the presence of phenothiazine compounds toluidine blue and azurin A

BackgroundSonodynamic antimicrobial chemotherapy (SACT) is an effective antimicrobial treatment that can avoid the production of drug-resistant bacteria. Design and development of new high-efficiency sonosensitizers play a key role in the practical application of SACT. MethodsThe bacteriostatic effects of two phenothiazine compounds, toluidine blue (TB) and azure A (AA) combined with ultrasonic (US) on Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) were studied, and the sonodynamic antibacterial activities of TB and AA were compared. The reactive oxygen species (ROS) and the types of ROS produced in the sonodynamic system were detected and the sonodynamic mechanisms of TB and AA were proposed. ResultsThe sonodynamic bacteriostasis mediated by TB and AA increased with the increasing concentration of sonosensitizer, the extension of sonication time and the increase of reaction temperature. The production of ROS was the main reason that TB and AA had excellent sonodynamic antibacterial performance. Singlet oxygen (1O2) and hydroxyl radical (•OH) were the main ROS types in the sonodynamic antibacterial system. The ROS produced by the combined action of AA and US was higher than that of TB. ConclusionBoth TB and AA displayed excellent sonodynamic antibacterial activities. Moreover, AA had a higher sonodynamic activity than TB. The electron donation effect and steric hindrance effect of the methyl group of phenothiazine parent nucleus of TB might be the cause of the decrease of its sonodynamic activity. These results would provide a valuable reference for the further study of phenothiazines sonosensitizers and their clinical application in SACT.

Effect of Alkyl Chain Length on Room-Temperature Phosphorescent Probes for Mitochondria-Targeted Imaging.

Room temperature phosphorescent (RTP) probes have significant advantages in the field of cellular imaging, as their long lifetimes can prevent interference from the spontaneous fluorescence of organisms. Persulfurated arenes are a typical RTP molecular parent nucleus. However, most of the applied research on them is concentrated in anti-counterfeiting, and relatively few are applied in bioimaging. The molecular structure and structure-property relationship of them applied in bioimaging are still in the exploration stage. In this work, we have designed and synthesized a series of RTP probes with long alkyl chains, all of which can be targeted to mitochondria with good water solubility for mitochondria-targeted imaging. Further, we investigated the effect of alkyl chains on the luminescence properties of these probes, and found that the moderate length of alkyl chains can realize the enhancement of phosphorescence intensity. We believe this finding is of guiding significance for the design of molecular structures in the field of RTP probes.

A simple model for two-proton radioactivity* *Supported in part by the National Natural Science Foundation of China (12175100, 11975132), the Construct Program of the Key Discipline in Hunan Province, the Research Foundation of Education Bureau of Hunan Province, China (21B0402, 18A237), the Natural Science Foundation of Hunan Province, China (2018JJ2321), the Innovation Group of Nuclear and Particle Physics in USC,

In this work, considering the preformation factor of the emitted two protons in parent nucleus and the effect of the parent nucleus deformation, based on the Wentzel-Kramers-Brillouin approximation and Bohr-Sommerfeld quantization condition, we improve a simple phenomenological model proposed by Bayrak [J. Phys. G: 47, 025102 (2020)] to systematically study radioactivity half-lives. This model contains two adjustable parameters and , which are related to the depth of nuclear potential and effect of deformation. The calculated results show that this model can effectively reproduce the experimental data with a corresponding root-mean-square (RMS) standard deviation of σ = 0.683. For comparison, we include the Gamow-like model (GLM) proposed by Liu et al. [Chin. Phys. C 45, 044110 (2021)], generalized liquid drop model (GLDM) proposed by Cui et al. [Phys. Rev. C 101, 014301 (2020)], effective liquid drop model (ELDM) proposed by M. Gonalves et al. [Phys. Lett. B 774, 14 (2017)], two-potential approach with Skyrme-Hartree-Fock (TPASHF) proposed by Pan et al. [Chin. Phys. C 45, 124104 (2021)], phenomenological model with a screened electrostatic barrier (SEB) propoesed by Zou et al. [Chin. Phys. C 45, 104101 (2021)], unified fission model (UFM) proposed by Xing et al. [Chin. Phys. C 45, 124105 (2021)], Coulomb and proximity potential model for deformed nuclei (CPPMDN) proposed by Santhosh [Phys. Rev. C 104, 064613 (2021)], two-parameter empirical formula proposed by Liu et al. [Chin. Phys. C 45, 024108 (2021)], and four-parameter empirical formula proposed by Sreeja et al. [Eur. Phys. J. A 55, 33 (2019)]. In addition, we use this model to predict the radioactive half-lives of some possible potential nuclei whose radioactivity are energetically allowed or observed but not yet quantified in NUBASE2020.

Exploration on the potential efficacy and mechanism of methyl salicylate glycosides in the treatment of schizophrenia based on bioinformatics, molecular docking and dynamics simulation

The etiological and therapeutic complexities of schizophrenia (SCZ) persist, prompting exploration of anti-inflammatory therapy as a potential treatment approach. Methyl salicylate glycosides (MSGs), possessing a structural parent nucleus akin to aspirin, are being investigated for their therapeutic potential in schizophrenia. Utilizing bioinformation mining, network pharmacology, molecular docking and dynamics simulation, the potential value and mechanism of MSGs (including MSTG-A, MSTG-B, and Gaultherin) in the treatment of SCZ, as well as the underlying pathogenesis of the disorder, were examined. 581 differentially expressed genes related to SCZ were identified in patients and healthy individuals, with 349 up-regulated genes and 232 down-regulated genes. 29 core targets were characterized by protein-protein interaction (PPI) network, with the top 10 core targets being BDNF, VEGFA, PVALB, KCNA1, GRIN2A, ATP2B2, KCNA2, APOE, PPARGC1A and SCN1A. The pathogenesis of SCZ primarily involves cAMP signaling, neurodegenerative diseases and other pathways, as well as regulation of ion transmembrane transport. Molecular docking analysis revealed that the three candidates exhibited binding activity with certain targets with binding affinities ranging from −4.7 to −109.2 kcal/mol. MSTG-A, MSTG-B and Gaultherin show promise for use in the treatment of SCZ, potentially through their ability to modulate the expression of multiple genes involved in synaptic structure and function, ion transport, energy metabolism. Molecular dynamics simulation revealed good binding abilities between MSTG-A, MSTG-B, Gaultherin and ATP2B2. It suggests new avenues for further investigation in this area.

Research progress in biosynthesis-related enzymes of coumarin compounds and their bioactivities

Coumarins are natural products with benzopyran ring as the parent nucleus. Numerous coumarin derivatives exhibit a variety of pharmacological activities, including antibacterial, anti-inflammatory, antitumor, anti-coagulant, anti-osteoporotic, and insecticidal activities. Therefore, they play an important role in both medicine and agriculture. The development and utilization of coumarin derivatives have attracted increasing attention. The advancement of gene sequencing technology and the rapid progress in synthetic bio-logy have led to significant advancement in the biosynthesis of coumarin derivatives, and has received increasing attention from global researchers. This paper presents a comprehensive overview of the key biosynthesis-related enzymes of coumarin derivatives, such as cytochrome P450 enzyme(CYP450), prenyltransferase(PT), UDP-glucosyltransferase(UGT). Additionally, the pharmacological activities of these enzymes, including anti-tumor, anti-inflammatory, antioxidant, and antibacterial activities, are systematically summarized. This review aims to provide a valuable reference for the biosynthesis of coumarin derivatives and further exploration of their medicinal potential.

Study on the Mass Spectrometry Cleavage Pattern of Quinolone Antibiotics.

Quinolone antibiotics are extensively used clinically for human treatment and in agriculture. However, improper and excessive use can lead to the persistence of quinolone residues in animal tissues, potentially accumulating in the human body and posing health risks. Investigating the correlation between mass spectrometry cleavage patterns and molecular structural features enhances the analytical framework for detecting trace or unknown impurities in quinolones. To collect data, we employed triple quadrupole linear ion trap mass spectrometry in electrospray positive ion mode. Primary mass spectrometry scanning was utilized to confirm parent ions, while secondary mass spectrometry scanning enabled the observation of fragment ions. The cleavage characteristics and pathways of the compounds were inferred from accurate mass-to-charge ratios obtained from both primary and secondary mass spectrometry. Under soft ionization conditions, the compounds generally exhibited characteristic fragment ions of [M+H-H2O]+, [M+H-CO]+, and [M+H-H2O-CO]+. Additionally, subtle variations were observed in each compound due to differences in modifying groups. For instance, upon deacidification, the piperazine ring structure underwent breakage and rearrangement, yielding fragment ion peaks devoid of neutral molecules such as C2H5N, C3H7N, or C4H8N. Notably, compounds featuring a cyclopropyl substituent group at the N-1 position typically exhibited characteristic fragments resulting from the loss of the cyclopropyl radical (⋅C3H5). Moreover, substituents at the N-1 and C-8 positions, when linked to form a six-membered carbocyclic ring, were prone to cleavage, releasing the neutral C3H6 molecule. Quinolone antibiotics share structural similarities in their parent nuclei, leading to partially similar cleavage pathways. Nevertheless, distinct cleavage patterns emerge due to variations in functional groups. According to the difference of mass spectrometry cleavage patterns, it can provide an identification basis for the measured detection of antibiotics.

Properties of charge-exchange giant spin-dipole resonances in medium-heavy closed-shell parent nuclei: A semimicroscopic description

Properties of charge-exchange giant spin-dipole resonances in medium-heavy closed-shell parent nuclei: A semimicroscopic description

Design and synthesis of hemicyanine-based NIRF probe for detecting Aβ aggregates in Alzheimer’s disease

Alzheimer’s disease (AD), a progressive neurodegenerative disorder, has garnered increased attention due to its substantial economic burden and the escalating global aging phenomenon. Amyloid-β deposition is a key pathogenic marker observed in the brains of Alzheimer’s sufferers. Based on real-time, safe, low-cost, and commonly used, near-infrared fluorescence (NIRF) imaging technology have become an essential technique for the detection of AD in recent years. In this work, NIRF probes with hemicyanine structure were designed, synthesized and evaluated for imaging Aβ aggregates in the brain. We use the hemicyanine structure as the parent nucleus to enhance the probe’s optical properties. The introduction of PEG chain is to improve the probe’s brain dynamice properties, and the alkyl chain on the N atom is to enhance the fluorescence intensity of the probe after binding to the Aβ aggregates as much as possible. Among these probes, Z2, Z3, Z6, X3, X6 and T1 showed excellent optical properties and high affinity to Aβ aggregates (Kd = 24.31 ∼ 59.60 nM). In vitro brain section staining and in vivo NIRF imaging demonstrated that X6 exhibited superior discrimination between Tg mice and WT mice, and X6 has the best brain clearance rate. As a result, X6 was identified as the optimal probe. Furthermore, the docking theory calculation results aided in describing X6′s binding behavior with Aβ aggregates. As a high-affinity, high-selectivity, safe and effective probe of targeting Aβ aggregates, X6 is a promising NIRF probe for in vivo detection of Aβ aggregates in the AD brain.

Design, synthesis, and ex vivo anti-drug resistant cervical cancer activity of novel molecularly targeted chalcone derivatives

Chemotherapy toxicity and tumor multidrug resistance remain the main reasons for clinical treatment failure in cervical cancer. In this study, 79 novel chalcone derivatives were designed and synthesized using the principle of active substructure splicing with the parent nucleus of licorice chalcone as the lead compound and VEGFR-2 and P-gp as the target of action and their potentials for anticervical cancer activity were preliminarily evaluated. The results showed that the IC50 values of candidate compound B20 against HeLa and HeLa/DDP cells were 3.66 ± 0.10 and 4.35 ± 0.21 μΜ, respectively, with a resistance index (RI) of 1.18, which was significantly higher than that of the positive drug cisplatin (IC50:13.60 ± 1.63, 100.03 ± 7.94 μΜ, RI:7.36). In addition, B20 showed significant inhibitory activity against VEGFR-2 kinase and P-gp-mediated rhodamine 123 efflux, as well as the ability to inhibit the phosphorylation of VEGFR-2 and downstream PI3K/AKT signaling pathway proteins, inducing apoptosis, blocking cells in the S-phase, and inhibiting invasive migration and tubule generation by HUVEC cells. Acceptable safety was demonstrated in acute toxicity tests when B20 was at 200 mg/kg. In the nude mouse HeLa/DDP cell xenograft tumor model, the inhibition rate of transplanted tumors was 39.2 % and 79.2 % when B20 was at 10 and 20 mg/kg, respectively. These results suggest that B20 is a potent VEGFR-2 and P-gp inhibitor with active potential for treating cisplatin-resistant cervical cancer.

Design, Synthesis, and Biological Evaluation of the Quorum-Sensing Inhibitors of Pseudomonas aeruginosa PAO1.

Due to the resistance of Gram-negative bacteria Pseudomonas aeruginosa PAO1 to most clinically relevant antimicrobials, the use of traditional antibiotic treatments in hospitals is challenging. The formation of biofilms, which is regulated by the quorum-sensing (QS) system of Pseudomonas aeruginosa (PA), is an important cause of drug resistance. There are three main QS systems in P. aeruginosa: the las system, the rhl system, and the pqs system. The inhibitors of the las system are the most studied. Previously, the compound AOZ-1 was found to have a certain inhibitory effect on the las system when screened. In this study, twenty-four compounds were designed and synthesized by modifying the Linker and Rings of AOZ-1. Using C. violaceum CV026 as a reporter strain, this study first assessed the inhibitory effects of new compounds against QS, and their SAR was investigated. Then, based on the SAR analysis of compound AOZ-1 derivatives, the parent core of AOZ-1 was replaced to explore the structural diversity. Then, nine new compounds were designed and synthesized with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one. The compound Y-31 (IC50 = 91.55 ± 3.35 µM) was found to inhibit the QS of C. violaceum CV026. Its inhibitory effect on C. violaceum CV026 was better than that of compound AOZ-1 (IC50 > 200 µM). Furthermore, biofilm formation is one of the important causes of Pseudomonas aeruginosa PAO1 resistance. In this study, it was found that compound Y-31, with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one, had the highest biofilm inhibition rate (40.44%). The compound Y-31 has a certain inhibitory effect on the production of PAO1 virulence factors (pyocyanin, rhamnolipid, and elastase) and swarming. When the concentration of compound Y-31 was 162.5 µM, the inhibition rates of pyocyanin, rhamnolipid, and elastase were 22.48%, 6.13%, and 22.67%, respectively. In vivo, the lifetime of wildtype Caenorhabditis elegans N2 infected with P. aeruginosa PAO1 was markedly extended by the new parent nucleus Y-31. This study also performed cytotoxicity experiments and in vivo pharmacokinetics experiments on the compound Y-31. In conclusion, this study identified a compound, Y-31, with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one, which is a potential agent for treating P. aeruginosa PAO1 that is resistant to antibiotics and offers a way to discover novel antibacterial medications.

Analysis of the Structure of Heavy Ion Irradiated LaFeO3 Using Grazing Angle X-ray Absorption Spectroscopy.

Crystalline ceramics are candidate materials for the immobilization of radionuclides, particularly transuranics (such as U, Pu, and Am), arising from the nuclear fuel cycle. Due to the α-decay of transuranics and the associated recoil of the parent nucleus, crystalline materials may eventually be rendered amorphous through changes to the crystal lattice caused by these recoil events. Previous work has shown irradiation of titanate-based ceramics to change the local cation environment significantly, particularly in the case of Ti which was shown to change from 6- to 5-fold coordination. Here, this work expands the Ti-based study to investigate the behavior in Fe-based materials, using LaFeO3 as an example material. Irradiation was simulated by heavy ion implantation of the bulk LaFeO3 ceramic, with the resulting amorphous layer characterized with grazing angle X-ray absorption spectroscopy (GA-XAS). Insights into the Fe speciation changes exhibited by the amorphized surface layer were provided through quantitative analysis, including pre-edge analysis, and modeling of the extended X-ray absorption fine structure (EXAFS), of the GA-XAS data.

Quantum mechanical modeling of high-intensity laser pulse interaction with hydrogen atom with considering the magnetic field and polarization

In the study of the non-relativistic interaction between high-intensity femtosecond laser pulses and atoms, the influence of the magnetic field is commonly overlooked. This work investigates the effects of the magnetic field in the high-intensity few-cycle laser pulses with non-relativistic intensity of 3.5×1014W/cm2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$3.5 \ imes 10^{14} { }\\;\\;{\ ext{W}}/{\ ext{cm}}^{2}$$\\end{document} at the center wavelength of 800 nm on the high-order harmonic generation (HHG), attosecond pulse train (APT), isolated attosecond pulse (IAP), and the electron trajectory in the hydrogen atom, employing the numerical solution of the time-dependent Schrödinger equation in three dimensions (3D-TDSE). Two polarizations, linear and circular, are considered. A comparison with the scenario where the magnetic field is not considered shows that the magnetic field can apply significant corrections to the results. Particularly, considering the magnetic field for circular polarization can make the cutoff frequency of HHG coincide with the semi-classical relationship of ħωc=Ip+3.17Up\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbar {\\upomega }_{{\ ext{c}}} = {\ ext{I}}_{{\ ext{p}}} + 3.17{\ ext{U}}_{{\ ext{p}}}$$\\end{document}, a case that for circular polarization does not exist without considering the magnetic field. Moreover, accounting for the magnetic field leads to a reduction in the attosecond pulse duration for circular polarization for APT (360as\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$360{\ ext{ as}}$$\\end{document} versus 241as\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$241{\ ext{ as}}$$\\end{document}) and for IAP (834as\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$834{\ ext{ as}}$$\\end{document} versus 602as\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$602{\ ext{ as}}$$\\end{document}). Additionally, the difference in production efficiency of HHG and APT between linear and circular polarization is reduced by two orders of magnitude, when magnetic field is considered. Although considering the magnetic field complicates the electron trajectory, especially for circular polarization, however, our quantum model provides enhanced insight into how the interaction works, especially when and where the electron collides with the parent nucleus. In this case, the quantum mechanical modeling largely covers the huge difference of not considering the magnetic field in the results predicted by other works.

Design, Synthesis, and In vitro Anti-cervical Cancer Activity of a Novel MDM2-p53 Inhibitor Based on a Chalcone Scaffold.

Several novel fluorinated chalcone derivatives were synthesized, and their in vitro anticervical cancer activity and mechanism of action were investigated using the parent nucleus of licorice chalcone as the lead compound backbone and MDM2-p53 as the target. In this study, 16 novel chalcone derivatives (3a-3r) were designed and synthesized by molecular docking technology based on the licorice chalcone parent nucleus as the lead compound scaffold and the cancer apoptosis regulatory target MDM2-p53. The structures of these compounds were confirmed by 1H-NMR, 13C-NMR, and HR-ESI-MS. The inhibitory effects of the compounds on the proliferation of three human cervical cancer cell lines (SiHa, HeLa, and C-33A) and two normal cell lines (H8 and HaCaT) were determined by MTT assay, and the initialstructure-activity relationship was analyzed. Transwell and flow cytometry were used to evaluate the effects of target compounds on the inhibition of cancer cell migration and invasion, apoptosis induction, and cell cycle arrest. Quantitative real-time polymerase chain reaction (qRT-PCR) and Western blot (WB) were used to detect the effects of candidate compounds on mRNA, p53, and Murine double minute 2 (MDM2) protein expression. The binding characteristics of the target compounds to the MDM2 protein target in the p53-MDM2 pathway were evaluated by molecular docking technology. The target compounds had considerable inhibitory activity on the proliferation of three cervical cancer cell lines. Among them, compound 3k (E)-3-(4-(dimethylamino)phenyl)-2-methyl-1-(3-(trifluoromethyl)phenyl) prop-2-en-1-one) showed the highest activity against HeLa cells (IC50=1.08 μmol/L), which was better than that of the lead compound Licochalcone B, and 3k showed lower toxicity to both normal cells. Compound 3k strongly inhibited the migration and invasion of HeLa cells and induced apoptosis and cell cycle arrest at the G0/G1 phase. Furthermore, compound 3k upregulated the expression of p53 and BAX and downregulated the expression of MDM2, MDMX, and BCL2. Moreover, molecular docking results showed that compound 3k could effectively bind to the MDM2 protein (binding energy: -9.0 kcal/mol). These results suggest that the compounds may activate the p53 signaling pathway by inhibiting MDM2 protein, which prevents cancer cell proliferation, migration, and invasion and induces apoptosis and cell cycle arrest in cancer cells. This study provides a new effective and low-toxicity drug candidate from licochalcone derivatives for treating cervical cancer.

TALYS calculation and a short review of the experimental status of proton capture studies on p-nuclei: A guide to future investigation* *The present study was funded by DST, Govt. of India, under the WOS-A scheme (Reference No.: SR/WOS-A/PM-68/2017)

TALYS calculations were performed to obtain the theoretical proton capture cross-sections on the p-nuclei. A short review on the status of related experimental studies was also conducted. Some basic properties such as Q-values, Coulomb barrier, Gamow peak, Gamow Window, and decay properties of the parent and daughter nuclei were studied. Various experimental parameters, e.g., beam energy, beam current, targets, and detectors, used in experimental investigations reported in the literature, were tabulated. The results of the TALYS calculations in the Gamow region were compared with the corresponding experimental values wherever available. This study is expected to facilitate the planning of future experiments.

Prediction on the alpha decay half-lives of 223−243Am isotopes

Prediction on the alpha decay half-lives of 223−243Am isotopes

Correlation between the shape coexistence and stability in Mo and Ru isotopes

In a rapidly changing shape phase region, the presence of shape coexistence and its possible impact on the decay modes and half-lives, has been explored in astrophysically interesting Mo and Ru isotopes, in an extensive study within the microscopic theoretical framework using Nilsson Strutinsky Method and Relativistic Mean Field Model. The isotopic chains of Mo and Ru exhibit rapid shape phase transitions, triaxial γ softness, shape instability along with many coexisting states mostly with oblate and triaxial shapes. Proton and neutron separation energies have been calculated and compared with the available data. Results obtained from both the formalisms are in good agreement with each other as well as the available experimental data. Our computed β-decay half-lives and separation energy for nuclei exhibiting shape coexistence were examined for the decay mode from second minima state of the parent nuclei to the ground or excited state of the daughter nuclei. The second minima state of the coexisting shapes in Mo and Ru isotopes, were seen to impact the structural properties, β-decay half-lives, separation energy and hence the stability of the nuclei.