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Vitamin K is one of the most important fat-soluble vitamins and while there are two main types of vitamin K in nature, known as K1 (phylloquinone) and K2 (menaquinones), there is also a synthetic type of vitamin K known as K3 (menadione). Recent studies have shown that it is crucial to know the non-covalent interactions, ADME and molecular docking of molecules in different solvent media. Therefore, we have performed some quantum chemical calculations, ADME and intra-and intermolecular interaction calculations of a number of K1, K2 and K3 such as K1-water (K1 + W), K1-methanol (K1 + M), K1-triacetin (K1 + T), K2-water (K2 + W), K2-methanol (K2 + M), K2-triacetin (K2 + T), K3-water (K3 + W), K3-methanol (K3 + M), K3-triacetin (K3 + T) performed by Density Functional Theory (DFT) and Multiwfn: A multifunctional wavefunction analyzer. Molecular structures, HOMO-LUMO energies, MEP and electronic properties have been calculated and described using DFT at the level of B3LYP/6-311G (d,p) level. The nature of the molecular interactions between vitamin K and solvents such as water, methanol and triacetin were also investigated using topological analyses such as atoms in molecule (AIM), non-covalent interaction index (NCI), reduced density gradient (RDG), Localized orbital locator (LOL) and electron localization function (ELF). In addition, FMO for electronic transitions, MEP for electrophilic and nucleophilic attack, ADME to investigate how a chemical is processed by a living organism, and Fukui functions to determine electron density are explained. Finally, molecular docking was used to determine the biological activity of the vitamin K., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

This study investigates how gamma rays, neutrons, and electrons interact with five commonly found indoor plants: Spathiphyllum wallisii (SW), Ficus elastica (FE), Dieffenbachia camilla (DC), Schefflera arboricola (SA), and Ficus benjamina (FB). Utilizing experimental measurements (with HPGe detector), Monte Carlo simulations (GEANT4 and FLUKA), and theoretical calculations (ESTAR and WinXCOM), some radiation interaction parameters for gamma rays, fast neutrons, thermal neutrons, and electrons were determined. Secondary particle generation was also analyzed to provide a comprehensive assessment. The determined linear attenuation coefficients with the help of the WinXCOM are 0.1376, 0.1662, 0.1385, 0.1651 and 0.1698 cm -1 for SW, FE, DC, SA and FB, respectively. The calculated total macroscopic cross sections for indoor plants in the same sample order are 2.0290, 2.0350, 2.0285, 2.0363 and 2.0362 cm -1 . Among the investigated plants, FB exhibited the highest gamma ray interaction, while SA and FB showed superior interaction against fast neutrons compared to SW and DC. The findings reveal significant variations in interaction effectiveness and secondary radiation production across these plants, offering valuable insights for radiation safety and environmental health evaluations., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Ionizing radiation plays an essential role across various fields but also poses significant health risks, requiring effective shielding solutions. This study focuses on the photon shielding properties of PbO-reinforced composites, specifically PbO-0, PbO-2, PbO-4, PbO-6, PbO-8, and PbO-10, through experimental measurements of photon energies ranging from 59.5 keV to 1408.0 keV. The measurements were taken using an HPGe detector. Experimental results were compared to theoretical calculations. Among the tested composites, PbO-10, which contains the highest concentration of lead oxide (PbO), provided the most effective radiation shielding. This sample demonstrated superior mass and linear attenuation coefficients, offering excellent protection at low photon energies. Furthermore, PbO-10 exhibited the lowest half-value layer (HVL) and tenth-value layer (TVL) values, indicating its efficiency in reducing radiation intensity with thinner material layers. It was determined that the experimental TVL results for PbO-O, PbO-2, PbO-4, PbO-6, PbO-8, and PbO-10 at 59.5 keV photon energy were 9.95, 5.98, 4.77, 3.67, 3.22, and 2.71 cm, respectively. With these outstanding attenuation capabilities, PbO-10 is deemed highly suitable for use in medical, industrial, and radiation-heavy environments. In summary, this research emphasizes the effectiveness of PbO-reinforced composites in gamma-ray shielding, with PbO-10 emerging as the top performer, demonstrating great potential for applications that require durable and efficient radiation protection.

Ionizing radiation is vital in various fields but poses health risks, necessitating effective shielding. This study investigated the photon-shielding properties of polyester-based ternary composites with barite (BaSO 4 ) and tungsten (W) using experimental methods, theoretical calculations, and Monte Carlo simulations for energies between 81 keV and 1332.5 keV. WINXCOM was utilized for the theoretical predictions, and the MCNP6 and PHITS 3.22 algorithms were employed for the simulations. According to the results, the simulation, theoretical, and experimental data all closely aligned. At 81 keV, the composite containing the highest amount of tungsten (PBaW50) had the highest mass attenuation coefficient (3.7498 cm 2 /g) and linear attenuation coefficient (12.9676 cm -1 ). Furthermore, for a sample that was 1 cm thick, PBaW50 offered 99.88% protection at 81 keV and had the lowest HVL and TVL values. PBaW50 exhibited attenuation capabilities, making it appropriate for use in industrial, medical, and aerospace settings. In summary, the findings of this study underscore the potential of polyester-based composites doped with barite and tungsten as effective materials for gamma radiation shielding. The PBaW50 sample, in particular, stands out for its attenuation performance, making it a viable option for a wide range of applications where durable and efficient radiation shielding is essential.

This study aimed to investigate the effect of diabetes on radiation attenuation parameters of the femur and tibia of rats using Monte Carlo Simulations. First, control and diabetic rats were identified and tibias and femurs were removed. Then, the elemental ratios of the bones obtained were calculated using EDS (Energy Dissipative X-ray Spectroscopy). Therefore, radiation permeability properties of control and diabetic bones were simulated by using the content ratios in the bones in MCNP6 (Monte Carlo N-Particle) and PHITS (Particle and Heavy Ion Transport code System) 3.22 and Stopping and Range of Ions in Matter (SRIM) simulation codes. Attenuation coefficient results were compared with the NIST database via XCOM. Although differences in absorption coefficients are observed at low energies, these differences disappear as the energy increases., Competing Interests: Declaration of competing interest ■ The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Context: Oligothiophenes have long been used as model compounds to understand the chemistry of polythiophenes. Herein, we have some quantum chemical calculations and intra- and inter-molecular interaction calculations of a series of oligothiophenes such as terthiophene, quintetthiophene, sevensthiophene, terthiophene-terthiophene, terthiophene-water, terthiophene-methanol, and terthiophene-chloroform performed by time-dependent density functional theory (TD-DFT), density functional theory (DFT), and Multiwfn: a multifunctional wavefunction analyzer. The UV-vis spectra, HOMO-LUMO energies, NBO analysis, MEP, molecular structures, and electronic properties were computed using DFT/TD-DFT at the level of B3LYP/6-31+ G (d,p) and described. The nature of molecular interactions between terthiophene and solvents like water, methanol, and chloroform were also investigated using non-covalent interaction index (NCI), reduced density gradient (RDG), localized orbital locator (LOL), and electron localization function (ELF) topological analyses. Besides, Fukui functions and energy of population density-of-states were computed using the same method. The calculation results show that there are some changes in the terthiophene with the addition of solvent to the medium., Methods: DFT calculations were performed using the Gaussian 09 software and GaussView 5.0 visulation program. Multiwfn software is used to calculate the reduced density gradient (RDG) scatterplots, non-covalent interactions (NCI), ELF, LOL, Fukui analysis, and energy of population density-of-states of oligothiophenes., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Objective: The aim of this study is to categorize the risk groups of patients with oropharyngeal carcinoma (OPC) according to p16 and p53 status, smoking/alcohol consumption history, and other prognostic factors., Study Design: The immunostaining of p16 and p53 of 290 patients was retrospectively evaluated. The history of smoking/alcohol consumption of each patient was noted. p16 and p53 staining patterns were reviewed. The results were compared with demographic findings and prognostic factors. Risk groups have been classified for the p16 status of patients., Results: The median follow-up was 47 months (range 6-240). Five-year disease-free survival (DFS) rates for patients with p16 (+) and (-) were 76% and 36%, and overall survival rates were 83% vs 40%, respectively (HR = 0.34 [0.21-0.57], P < .0001), HR = 0.22 [0.12-0.40] P < .0001, respectively). p16(-), p53(+), heavy smoking/alcohol consumption, performance status; advanced T and N stages in patients with p16(-), and continuing smoking/alcohol consumption after treatment were found to be unfavorable risk factors. Five-year overall survival rates were 95%, 78%, and 36% for low, intermediate, and high-risk groups, respectively., Conclusions: The results of our study have shown that p16 negativity in patients with oropharyngeal cancer was found to be an important prognostic factor, especially for those with lower p53 expression and not smoking/consuming alcohol., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Ferrites are ceramic oxide materials consisting of mainly iron oxide and they have become massively important materials commercially and technologically, having a multitude of uses and applications. The protection against neutron-gamma mixed radiation is crucial in several nuclear applications. From this standpoint, mass attenuation coefficient, radiation protection efficiency and transmission factor of some ferrites namely barium, strontium, manganese, copper and cadmium ferrite has been computed using Geant4 and FLUKA simulations. Based on the simulated mass attenuation coefficient, other significant parameters such as linear attenuation coefficient, effective atomic and electron number, conductivity, half value layer, and mean free path were calculated for the selected ferrite materials. The validation of Monte Carlo geometry has been provided by comparing the mass attenuation coefficient results with standard WinXCom data. Gamma ray exposure buildup factors were computed using geometric progression fitting formula for the chosen ferrites in the energy range 0.015-15 MeV at penetration depths up to 40 mfp. The findings of the present work reveal that among the studied ferrites, barium ferrite and copper ferrite possess superior gamma ray and fast neutron attenuation capability, respectively. The present work provides a comprehensive investigation of the selected iron oxides in the field of neutron and gamma ray., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier Ltd.)

Background: We aimed to evaluate patients with nasopharyngeal carcinoma (NPC) in a nonendemic population., Methods: In a national, retrospective, multicenteric study, 563 patients treated with intensity modulated radiotherapy at 22 centers between 2015 and 2020 were analyzed., Results: Median age was 48 (9-83), age distribution was bimodal, 74.1% were male, and 78.7% were stage III-IVA. Keratinizing and undifferentiated carcinoma rates were 3.9% and 81.2%. Patients were treated with concomitant chemoradiotherapy (48.9%), or radiotherapy combined with induction chemotherapy (25%) or adjuvant chemotherapy (19.5%). After 34 (6-78) months follow-up, 8.2% locoregional and 8% distant relapse were observed. Three-year overall survival was 89.5% and was lower in patients with age ≥50, male sex, keratinizing histology, T4, N3 and advanced stage (III-IVA)., Conclusions: Patients with NPC in Turkey have mixed clinical features of both east and west. Survival outcomes are comparable to other reported series; however, the rate of distant metastases seems to be lower., (© 2023 Wiley Periodicals LLC.)

The aim of present investigation is to fabricate TiO 2 reinforced novel composites as an alternate nuclear radiation shields. Unsaturated polyester resin has been reinforced by the incorporation of different weight proportions of titanium dioxide (5, 10, 15 and 20 wt%) nanoparticles. Accordingly, mass and linear attenuation coefficients (μ m & μ), half and tenth value layers (HVL & TVL), relaxation length (λ) and effective atomic numbers (Z eff ) have been computed. Gamma ray transmission set up has been employed for the determination of experimental μ m values and consistency of experimental outcomes has been compared with the induced results from WinXCom program and Geant4 simulation code. Moreover, discrepancy of fast neutron removal cross section with the increasing TiO 2 content in the prepared composites has been studied. Additionally, structural properties in terms of XRD, SEM, RAMAN, FTIR and mechanical properties in terms of compressive strength have been analysed. The findings of this study revealed that the addition of TiO 2 nanoparticles improved the mechanical, nuclear shielding and structural properties of composites. The best gamma ray shielding competency has been showed by the highest TiO 2 addition (20%) composite. All in all, UPR + TiO2 composites have been identified as promising alternative radiation shielding candidates owning to their cost effectiveness, ease of processing, good dispersion and lightweightness., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β -pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil-water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6-31 G (d, p). Molecular structures, HOMO-LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate-urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMP, etc.) techniques. It is shown that, at a temperature of 100 °C, the system under study remains thermally and chemically stable for up to 30 min. It was established using X-ray diffraction analysis that the heating time barely affects the X-ray characteristics of the system. Data on the aggregate states in specified temperature ranges were obtained with thermal analysis and determination of the melting point. The structures of the ammonium sulfamate-urea system with different component ratios were optimized within the density functional theory. The atom-centered density matrix propagation calculation of the ammonium sulfamate-urea system with different component ratios was performed at temperatures of 100, 300, and 500 K. Regardless of the component ratio, a regular increase in the potential energy variation (curve amplitude) with an increase in temperature from 100 to 500 K was found.

In this study, radiation protection efficiency (RPE) for the coded as UP-Ba0, UP-Ba25, UP-Ba50, UP-Ba75 and UP-Ba100 at different sample thicknesses, total mass attenuation coefficient (μ/ρ), linear attenuation coefficients (μ), half value layers (HVL), tenth value layers (TVL), mean free paths (MFP), effective atomic numbers (Z eff ) and effective electron densities (N E ) were determined at various gamma energies between 59.5 and 1408.0 keV. With the help of the geometric progression (G-P) fitting method, the energy absorption build-up factor (EABF) and exposure build-up factor (EBF) values were calculated in the energy range from 0.015 MeV to 15 MeV for the produced composites. HPGe detector and eight radioactive sources ( 241 Am, 152 Eu, 137 Cs, 133 Ba, 60 Co, 57 Co, 54 Mn and 22 Na) were utilized in the experiment. Experimental results were compared with theoretical calculations and it has been observed that there is a good agreement between theoretical and experimental results. It was observed that RPE, μ/ρ, μ, Z eff and N E parameters increased with increasing barite amount and decreased with increasing energy, while the opposite situation was observed in HVL, TVL and MFP parameters. EABF and EBF values increase with increasing penetration depth. As a result, UP-Ba100 is a good radiation absorber according to the other studied barite filled polymer composites., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier Ltd. All rights reserved.)

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1-C2) is distributed into antibonding σ* (C1-C6), σ* (C1-N26), and σ* (C6-H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra.

This study aims to experimentally and theoretically examine the plant Aethionema sancakense , which was determined as a new species and whose essential oil and fatty acid compositions were characterized by GC/GC-MS technique. Linoleic acid (23.1%), α-humulene (19.8%), camphene (13.9%), and heptanal (9.7%) were found to be the major essential oil components of A. sancakense aerial part structures. The quantum chemical calculations of these four molecules that are very important to this plant were performed using the density functional method (DFT)/B3LYP with the 6-31 G (d, p) basis set in the ground state for the gas phase. The molecular structures, HOMO-LUMO energies, electronic properties, Fukui functions, and molecular electrostatic potential (MEP) surfaces of the major constituents of Aethionema sancakense essential oil were calculated and interpreted. Finally, the RDG-NCI analysis of these molecules was performed to determine the non-covalent interactions present within the molecules.

Background: To assess and report clinical outcomes after carotid sparing intensity-modulated radiotherapy for early stage laryngeal cancer., Methods: We retrospectively analyzed 201 patients with early stage glottic laryngeal cancer treated with carotid sparing intensity-modulated radiotherapy (IMRT)/volumetric modulated arc therapy (VMAT) techniques in six TROD centers., Results: After a median follow-up of 31 months the actuarial 1- and 3-year local and locoregional control rates were 99.4% and 94.7%, 98.4% and 93%, respectively. T classification, anterior commissure involvement, IMRT technique, and type of fractionation were not found to be prognostic for local control. Overall, eight patients had lost their organ function due to recurrence or toxicity. Grade 3 and 4 acute laryngeal edema was seen in eight (4%) and one (0.5%) of patients, respectively. Grade 3 and 4 late laryngeal edema developed in two (1%) and one patient (0.5%), respectively., Conclusion: Oncologic outcomes of patients treated with carotid sparing IMRT were excellent; comparable with historical series, with acceptable side effects. Longer follow-up is needed to estimate long term effect on stroke., (© 2022 Wiley Periodicals LLC.)

Soda lignin is a by-product of the soda process for producing cellulose from grassy raw materials. Since a method for the industrial processing of lignin of this type is still lacking, several research teams have been working on solving this problem. We first propose a modification of soda lignin with sulfamic acid over solid catalysts. As solid catalysts for lignin sulfation, modified carbon catalysts (with acid sites) and titanium and aluminum oxides have been used. In the elemental analysis, it is shown that the maximum sulfur content (16.5 wt%) was obtained with the Sibunit-4 ® catalyst oxidized at 400 °C. The incorporation of a sulfate group has been proven by the elemental analysis and Fourier-transform infrared spectroscopy. The molecular weight distribution has been examined by gel permeation chromatography. It has been demonstrated that the solid catalysts used in the sulfation process causes hydrolysis reactions and reduces the molecular weight and polydispersity index. It has been established by the thermal analysis that sulfated lignin is thermally stabile at temperatures of up to 200 °C. According to the atomic force microscopy data, the surface of the investigated film consists of particles with an average size of 50 nm. The characteristics of the initial and sulfated β-O-4 lignin model compounds have been calculated and recorded using the density functional theory.

The hexachlorocyclotriphosphaze compound (N 3 P 3 Cl 6 , HCCP) was reacted with excess (E)-(1-(4'-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-ones (2-11) to produce hexakis[(1-(4-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-one)]cyclotriphosphazenes (CP 2-11) . The structures of products (CP 2-11) were confirmed using elemental analysis, FT-IR, MS spectral analysis as well as 31 P, 1 H and 13 C-APT NMR techniques and their thermal properties determined by TGA and DSC techniques. The HOMO-LUMO energy gap and chemical reactivity identifiers were calculated and HOMO and LUMO images were viewed. According to the calculations, all the chemical potential values of CP 2-11 are negative and it shown that the molecules are stable. The in vitro cytotoxic of CP 2-11 investigated and their activity potentials were evaluated by molecular docking studies with Autodock Vina softwares. CP 2-11 compounds were found to demonstrate cytotoxic activity against human cancer cell lines (A2780, LNCaP and PC-3). The CP 2-11 compounds reduced the cell viability against all cancer cell lines in the range 36%-90% especially. The results showed that these compounds are powerful candidate molecules for pharmaceutical applications.

Betulin is an important triterpenoid substance isolated from birch bark, which, together with its sulfates, exhibits important bioactive properties. We report on a newly developed method of betulin sulfation with sulfamic acid in pyridine in the presence of an Amberlyst ® 15 solid acid catalyst. It has been shown that this catalyst remains stable when being repeatedly (up to four cycles) used and ensures obtaining of sulfated betulin with a sulfur content of ~10%. The introduction of the sulfate group into the betulin molecule has been proven by Fourier-transform infrared, ultraviolet-visible, and nuclear magnetic resonance spectroscopy. The Fourier-transform infrared (FTIR) spectra contain absorption bands at 1249 and 835-841 cm -1 ; in the UV spectra, the peak intensity decreases; and, in the nuclear magnetic resonance (NMR) spectra, of betulin disulfate, carbons С3 and С28 are completely shifted to the weak-field region (to 88.21 and 67.32 ppm, respectively) with respect to betulin. Using the potentiometric titration method, the product of acidity constants K 1 and K 2 of a solution of the betulin disulfate H + form has been found to be 3.86 × 10 -6 ± 0.004. It has been demonstrated by the thermal analysis that betulin and the betulin disulfate sodium salt are stable at temperatures of up to 240 and 220 °C, respectively. The density functional theory method has been used to obtain data on the most stable conformations, molecular electrostatic potential, frontier molecular orbitals, and mulliken atomic charges of betulin and betulin disulfate and to calculate the spectral characteristics of initial and sulfated betulin, which agree well with the experimental data.