Group P2 Research Articles

Strong Antiferromagnetic Interactions in the Binuclear Cobalt(II) Complex with a Bridged Nitroxide Diradical

A binuclear cobalt–radical complex formed by the reaction of Co(hfac)2·2H2O (hfac = hexafluoroacetylacetonate) with the 2,2-bis(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolinyl) biradical (BR) has been synthesized. The complex {(hfac)CoII(BN)CoII(hfac)} crystallizes in the triclinic space group P1¯ : C34H28Co2F24N4O12, a = 11.1513(5) Å, b = 12.8362(7) Å, c = 18.2903(8) Å, α = 103.061(1)°, β = 100.898(2)°, γ = 102.250(1)°, Z = 2. The compound consists of two non-equivalent pseudo-octahedral CoII ions, each bearing two hfac ancillary ligands bridged by the tetradentate bis-nitroxide (BN). The temperature dependence of the magnetic susceptibility indicates a strong antiferromagnetic exchange between each of the Co2+ ions and the nitroxyl biradical, as well as between the spins within the bridging ligand, forming a spin-frustrated system. Micro-squid investigations, performed on a single crystal of {(hfac)CoII(BN)CoII(hfac)}, reveal a peculiarity of the M(H) graph at temperatures below 0.4 K displaying a step that is a result of ground and first excited levels mixing by the applied magnetic field due to a small energy gap between them, as inferred from ab initio calculation. The latter was also carried out for two models of mononuclear Co2+ complexes in order to obtain a set of initial parameters for fitting the experimental magnetic curves using the Phi program. Moreover, direct CAS(12,10)/def2-TZVP calculations of the magnetic dependences χT(T) and M(H) were performed, which satisfactorily reproduced the experimental ones.

Novel Strategy of Treating 2-Nitrobenzoic Acid Crystals with Energetic N2 Neutrals Using Cold Plasma

The organic adduct compounds of 2-nitrobenzoic acid crystals were grown as optically transparent crystals using the conventional slow evaporation solution technique. The crystals were powdered and irradiated with cold plasma. Cell parameter analysis confirmed the formation of a new crystalline material that resides in the triclinic P crystal system with space group P1. Fourier transform infrared spectra were recorded using the KBr pellet technique to determine the vibrational functional groups in the compound. Powder X-ray diffraction analysis was used to reveal the crystalline orientation of the powdered samples of the grown crystals. The obtained full width at half maximum for the (001) plane in the XRD spectrum indicates the excellent crystalline quality of the 2-nitrobenzoic acid crystals. The recorded UV–Vis absorption spectra reveal that the grown powdered crystal samples possess cut-off edges wavelengths at 428 and 428 nm and 353 and 354 nm for pure and plasma-treated samples, respectively. The optical energy bandgaps were found to be 2.0, 2.25, 4.06, and 4.02 eV for the pure and plasma-treated samples, respectively. The photoluminescence spectra show the blue emissions of the crystal. The FE-SEM images show the morphological modifications in which rounded platelets appear on the surfaces of the treated crystals.

Crystals of para-quaterphenyl and its trimethylsilyl derivative. I. Growth from solutions, structure and crystal chemical analysis by the Hirschfeld surface method

The results of crystal growth of para-quaterphenyl (4P) and its derivative – 4,4''-bis(trimethylsilyl)-para-quaterphenyl (TMS-4P-TMS) from solutions are presented. It has been established that TMS-4P-TMS crystals exhibit better growth characteristics compared to 4P. Parameters of phase transitions of 4P and TMS-4P-TMS in closed crucibles were refined using the method of differential scanning calorimetry. The crystal structure of TMS-4P-TMS in the triclinic space group P1 (Z = 2) has been decrypted for the first time using single-crystal X-ray diffraction and studied over a wide temperature range. Crystallographic analysis of the studied compounds in crystals was performed using the Hirshfeld surface method, and modeling of intermolecular interactions was conducted.

Structural and theoretical insights into the influence of thiocyanate ligands on divalent metal complexes with terpyridine derivatives

Four complexes with terpyridine derivative, thiocyanate anion, and selected d-electron metals were studied. The obtained complexes of the formulation [M(ftpy)(SCN)2(CH3OH)]•DMF (M = Mn (1), Co (2), Ni (3)) and [Cu(ftpy)(NCS)2]•H2O (4), where ftpy = 4′‐(furan-2-yl)-2,2′:6′,2′′‐terpyridine, were characterized using FTIR and UV–Vis spectroscopies, magnetic studies, elemental analysis, and single crystal X-ray crystallography. All compounds crystallize in a triclinic crystal system with space group P1¯ and 1–3 are isomorphous and isostructural. The effect of the modification of the terpyridine ligand and the presence of the thiocyanate ligand on the structure has been verified. Interesting dependence was found in the structure of compound 4, where the two thiocyanate ligands are differently coordinated, one via N and the other via S, and the formation of complex dimers connected through hydrogen bonds is observed. The π-stacking interactions and the resulting solid-state architectures of compounds 1–4 were inspected through a combination of DFT calculations, QTAIM, and NCIPlot analyses, and the stability of the complexes was studied by UV–Vis spectroscopy in various solvents.

Influence of cation disorder on the mineral physics of ankerite

Abstract The structural evolution and compressibility of ordered and disordered ankerite at pressures up to ~25 GPa using synchrotron single crystal X-ray diffraction in diamond anvil cell was analyzed. Ordered ankerite (space group R3) undergoes discontinuous phase transition between 12.15 and 13.45 GPa to a high-pressure structure called ankerite-II (space group P1) that has Ca in eight-fold coordination. Disordered ankerite (R3c space group) does not undergo a phase transition in the investigated pressure range. A Birch-Murnaghan equation of state has been used to fit the volume compressibility. Ordered ankerite [K0V=95(1) GPa - K’=3.8(3)] appears slightly more compressible than disordered ankerite [K0V=99(1) GPa - K’=2.7(1)]. The phase transition in ordered ankerite has a change in volume of approximately 0.6% and K13.45V=110(11) GPa - K’=7(3) for ankerite-II. The possible significance of this differential behavior of ordered and disordered ankerite is discussed.

Higher serum progesterone level has no negative impact on live birth rate in frozen embryo transfer

Optimal synchronisation between the endometrium and the embryo is key to the success of frozen embryo transfers (FET). It is achieved by administering different doses of exogenous oestrogen and progesterone (P4). The negative impact of low levels of P4 on FET has been reported, but there is a lack of knowledge about which levels are most appropriate. We aimed to evaluate whether high serum P4 levels measured on FET day affect the probability of having a baby at home. This retrospective cohort study includes 7546 FET cycles performed with hormone replacement therapy (HRT) for artificial endometrial preparation. Patients were divided into three groups according to P level on FET day (ng/mL): P4 < 20(n = 6623), P4 ≥ 20–40 (n = 770) and P > 40 (n = 146). Female age was per group P4 < 20 = 38.7 ± 3.1, P ≥ 20–40 = 39.0 ± 3.0, and P4 > 40 = 38.1 ± 2.9 years old (p = 0.53). The group with the highest progesterone levels found lower ongoing pregnancy rates without statistical significance (56.3 % (P4 < 20) vs 56.8 % (P4 ≥ 20-<40) vs 51.4 % (P4 > 40); p = 0.5). Miscarriage rate was also higher, although not significantly: 16.2 % (P4 < 20) vs 15.0 % (P4 ≥ 20-<40) vs 18.0 % (P4 > 40) (p = 0.6). These findings were explored with an adjusted analysis. A higher, but not significant, odds of miscarriage was observed when P4 > 40 ng/ml, aOR = 1.14 (0.75–1.74) (p = 0.55) whereas no such association was found with P4 ≥ 20–40 ng/ml (aOR = 0.92 (0.74–1.15) (p = 0.46)). The probability of livebirth is similar when the patient was P4 > 40 (aOR = 0.77 (0.51–1.15) (p = 0.20)) than when P4 ≥ 20-<40 (aOR = 0.94 (0.79–1.11) (p = 0.47). In conclusion, women with elevated serum P4 levels on the day of FET after HRT do not find their probability of live birth impaired.

Assessing the Influence of Long-Term Gender-Affirming Hormone Therapy on Cardiovascular Risk in Transgender Men through Carotid Intima-Media Thickness.

Background: Transgender men use exogenous androgen for male pattern virilization. Hysterectomy and bilateral salpingo-oophorectomy (HBSO) is performed to stop the endogenous estrogen secretion. Cardiovascular disease (CVD) risk has been shown to increase with long-term use of androgens and the removal of estrogen. We aimed to investigate the CVD risk in these individuals by measuring internal and common carotid artery intima-media thicknesses (CIMT). Methods: In this cohort study, data were collected from transgender men who had undergone HBSO and used androgens for at least two years (median treatment duration was 5 years in our research). Cisgender women in the same age range were selected as the control group. Demographics, vital signs, and hematological values of transgender patients and cisgender women subjects in the control group were noted. CVD markers were compared with sonographically measured CIMT values. Results: The mean age and body mass index (BMI) of the study group were 32.6 and 25.3, respectively. Weight, systolic-diastolic blood pressure, hemoglobin, hematocrit, low-density lipoprotein (LDL), serum triglyceride (TG), HbA1c levels, internal CIMT, and common CIMT values of the study group were higher, while the high-density lipoprotein (HDL) level was significantly lower compared the control group (p1 = 0.025, p2 = 0.010, p3 = 0.002, p4 = 0.001, p5 = 0.001, p6 = 0.012, p7 = 0.008, p8 = 0.007, p9 = 0.013, and p10 = 0.001). There was also an increase in the body weight, BMI, LDL, and TG levels of the study group after the testosterone treatment (p1 = 0.025, p2 = 0.019, p3 = 0.001, p4 = 0.001, and p5 = 0.001). Conclusions: We demonstrated that the use of testosterone therapy in transgender men is associated with higher CIMT values. While further investigation is needed to assess morbidity and mortality rates, we recommend that regular clinical and radiological examinations be performed in these individuals to accurately evaluate the risk of CVD.

The association of systemic inflammatory biomarkers with metabolic dysfunction-associated steatotic liver disease and arterial hypertension

Objective — to explore the relationship between metabolic dysfunction‑associated steatotic liver disease (MASLD) on the background of arterial hypertension (AH) and blood inflammatory markers including C‑reactive protein (CRP), Interleukin‑6 (IL‑6), IL‑4, haptoglobin and pentraxin‑3 (PTX‑3). Materials and methods. We examined 102 patients with MASLD. They were divided into 3 groups: group A included 52 patients with isolated MASLD, group B — 23 patients with MASLD and AH stage I, and group C — 27 patients with MASLD and AH stage II. The control group (group D) comprised 20 apparently healthy people. Patients with viral hepatitis, liver cirrhosis, alcoholic liver disease, and AH stage III were excluded. Systemic inflammatory biomarkers analyses were performed using electrochemiluminescence, immunoenzymatic, and immunoturbidimetry techniques. Results. The systemic inflammatory biomarkers analyses revealed significantly higher levels of CRP (p=0.001), IL‑6 (p=0.01), haptoglobin (p&lt;0.05) and PTX‑3 (p&lt;0.01) and decreased levels of IL‑4 (p&lt;0.05) in group B and group C in comparison with the group A and control group (p1 &lt;0.01, p2=0.01). Also, there was a significant increase of CRP (p=0.01), IL‑6 (p=0.01), and PTX‑3 levels (p&lt;0.05) in group B compared with group C. However, the relationship between the IL‑4 (p&gt;0.05) and haptoglobin (p&gt;0.05) levels and the progression of the AH stages have not been confirmed in our study. Conclusions. Our findings indicate the direct relationship between the systemic inflammatory biomarkers’ involvement in developing liver tissue inflammation and the further progression of MASLD. The obtained data indicate the relationship of AH and its stages with the development of chronic systemic inflammatory response in patients with MASLD and AH comorbid course.

Poly(4‐methoxyaniline) composites: Investigating structure–property relationship towards semiconducting applications

ABSTRACTConjugated polymers are essential materials for the organic optoelectronic industry, serving a pivotal role in cutting‐edge technologies. In this study, we conducted an integrated characterization approach, including spectroscopic techniques coupled with X‐ray diffraction analysis to explore the structure–property relationship of poly(4‐methoxyaniline), commonly referred to as poly(p‐anisidine) or PPA, along with two distinct ceramic composites: PPA/α‐Al2O3 and PPA/Eu2O3. From powder X‐ray diffraction analysis, a triclinic unit cell in space group P1 is proposed, after the whole powder pattern decomposition (WPPD) refinement is employed for the semicrystalline regions of the polymeric phases. Fractal‐like structures are observed, following analysis of small‐angle X‐ray scattering (SAXS) data and scanning electron microscopy (SEM) from which we could infer the approximate sizes of the fractal clusters. Pure PPA displays a glass transition temperature (Tg) of approximately 80°C and an electrical conductivity slightly above 10−5 S/cm. In contrast, the composite materials do not exhibit a glass transition temperature but perform better in terms of crystallinity and thermal stability. PPA/Eu2O3 present conductivity enhancement exceeding tenfold, surpassing 10−4 S/cm. These findings provide the baseline for further explorations on the development of organic electronic devices and sensors.

Red luminescence CaSiO3:Eu3+ eco-friendly nontoxic phosphor derived from biomass for display and latent finger print applications

Red luminescent Eu3+ activated CaSiO3 phosphor has been prepared by facile green synthesis hydrothermal route using biomass. Future technologies will be required to synthesize on a massive scale using quick, easy, and affordable ways. The current study deals with the preparation of CaSiO3:Eu3+ using egg shell and rice husk ash. The synthesized powders had a single phased monoclinic structure with space group P1 21/C1. It has been found that addition of Eu3+ ion dopant causes decrease in the optical energy band gap. The phosphor exhibits the intense peak at 612 nm corresponds to 5D0 → 7F2 of the Eu3+ anions upon excitation at 392 nm. The lifetimes ranged from 1.90 to 3.53 ms. With an increase in Eu3+ concentration, emission was tuned towards the red area of the CIE diagram. In order to detect hidden fingerprints on flat surfaces using the powder dusting approach, the CaSiO3:Eu3+ effectiveness was also evaluated. The nontoxicity of CaSiO3:Eu3+ was validated by carrying out a cell viability test on MG 63 cell lines. These outcomes demonstrated that the luminescent CaSiO3:Eu3+ can be used as potential material for display, security encoding, and latent fingerprint applications.

Wenlanzhangite–(Y) from the Yushui deposit, South China: A potential proxy for tracing the redox state of ore formation

Abstract Mineral phases in which vanadium (V) and heavy-rare-earth elements (HREEs) coexist are rarely documented. Here, we report a new V-HREE-bearing silicate mineral species, wenlanzhangite-(Y), which is a vanadiferous derivate of jingwenite-(Y) [Y2Al2V24+(SiO4)2O4(OH)4] coexisting with jingwenite-(Y) in bedded/massive ores at Yushui, South China. Wenlanzhangite-(Y) forms as a dark brown, 70–100 μm thick rim on a core domain of jingwenite-(Y), which occurs as 100–200 μm columnar crystals. The color, streak, luster, and hardness (Mohs) are dark brown, yellow-gray, vitreous, and ~4, respectively. Compared to jingwenite-(Y), wenlanzhangite-(Y) has higher vanadium and lower aluminum contents. Calculated on the basis of 8 cations, the empirical formula is (Y1.26Dy0.17Er0.11 Gd0.09Yb0.09Nd0.09Sm0.06Sc0.04Ho0.03Ce0.02Tb0.02Tm0.02Pr0.01)Σ2.00(V1.463+Al0.54)Σ2.00V24+(SiO4)2O4(OH)4, which can be simplified to the ideal formula Y2V23+V24+(SiO4)2O4(OH)4. Wenlanzhangite-(Y) is triclinic, with space group P1(#2), Z = 2, and unit-cell parameters a = 5.9632(7) Å, b = 9.599(1) Å, c = 9.9170(9) Å, α = 90.033(8)°, β = 98.595(2)°, γ = 90.003(9)°, and V = 561.28(10) Å3. Wenlanzhangite-(Y) is approved by the International Mineralogical Association Commission on New Minerals, Nomenclature and Classification (IMA2022-142). The structure of wenlanzhangite-(Y) is composed of a-axis-oriented chains of [VO6] octahedra consisting of edge-sharing octahedra linked by insular [SiO4] tetrahedra, leaving open channels occupied by rare earth elements. Observed compositional variation and crystal structure demonstrate that V3+ can substitute for Al3+ in jingwenite-(Y), forming wenlanzhangite-(Y). The occurrence of wenlanzhangite-(Y) indicates a relatively more reducing hydrothermal environment, causing a reduction of V5+ in oxidized fluids to V3+ and thus represents a useful proxy for tracing the redox state of ore formation.

Crystal structures of seven mixed-valence gold compounds of the form [(R 1 R 2 R 3PE)2AuI]+[AuIII X 4]- (R = tert-butyl or isopropyl, E = S or Se, and X = Cl or Br).

During our studies of the oxidation of gold(I) complexes of tri-alkyl-phosphane chalcogenides, general formula R 1 R 2 R 3PEAuX, (R = tert-butyl or isopropyl, E = S or Se, X = Cl or Br) with PhICl2 or elemental bromine, we have isolated a set of seven mixed-valence by-products, the bis-(tri-alkyl-phosphane chalcogenido)gold(I) tetra-halogenidoaurates(III) [(R 1 R 2 R 3PE)2Au]+[AuX 4]-. These corres-pond to the addition of one halogen atom per gold atom of the AuI precursor. Com-pound 1, bis-(triiso-propyl-phosphane sulfide)-gold(I) tetra-chlorido-aur-ate(III), [Au(C9H21PS)2][AuCl4] or [( i Pr3PS)2Au][AuCl4], crystallizes in space group P21/n with Z = 4; the gold(I) atoms of the two cations lie on twofold rotation axes, and the gold(III) atoms of the two anions lie on inversion centres. Compound 2, bis-(tert-butyl-diiso-propyl-phosphane sulfide)-gold(I) tetra-chlorido-aurate(III), [Au(C10H23PS)2][AuCl4] or [( t Bu i Pr2PS)2Au][AuCl4], crystallizes in space group P1 with Z = 4; the asymmetric unit contains two cations and two anions with no imposed symmetry. A least-squares fit of the two cations gave an r.m.s. deviation of 0.19 Å. Compound 3, bis-(tri-tert-butyl-phosphane sulfide)-gold(I) tetra-chlorido-aurate(III), [Au(C12H27PS)2][AuCl4] or [( t Bu3PS)2Au][AuCl4], crystallizes in space group P1 with Z = 1; both gold atoms lie on inversion centres. Compound 4a, bis-(tert-butyl-diiso-propyl-phosphane sulfide)-gold(I) tetra-bromi-doaurate(III), [Au(C10H23PS)2][AuBr4] or [( t Bu i Pr2PS)2Au][AuBr4], crystallizes in space group P21/c with Z = 4; the cation lies on a general position, whereas the gold(III) atoms of the two anions lie on inversion centres. Compound 4b, bis-(tert-butyl-diiso-propyl-phosphane selenide)gold(I) tetra-bromido-aurate(III), [Au(C10H23PSe)2][AuBr4] or [( t Bu i Pr2PSe)2Au][AuBr4], is isotypic with 4a. Compound 5a, bis-(tri-tert-butyl-phosphane sulfide)-gold(I) tetra-bromido-aurate(III), [Au(C12H27PS)2][AuBr4] or [( t Bu3PS)2Au][AuBr4], is isotypic with compound 4a. Compound 5a, bis-(tri-tert-butyl-phosphane sulfide)-gold(I) tetra-bromido-aurate(III), [Au(C12H27PS)2][AuBr4] or [( t Bu3PS)2Au][AuBr4], crystallizes in space group P1 with Z = 1; both gold atoms lie on inversion centres. Compound 5b, bis-(tri-tert-butyl-phosphane selenide)gold(I) tetra-bromido-aurate(III), [Au(C12H27PSe)2][AuBr4] or [( t Bu3PSe)2Au][AuBr4], is isotypic with 5a. All AuI atoms are linearly coordinated and all AuIII atoms exhibit a square-planar coordination environment. The ligands at the AuI atoms are anti-periplanar to each other across the S⋯S vectors. There are several short intra-molecular H⋯Au and H⋯E contacts. Average bond lengths (Å) are: P-S = 2.0322, P-Se = 2.1933, S-Au = 2.2915, and Se-Au = 2.4037. The complex three-dimensional packing of 1 involves two short C-Hmethine⋯Cl contacts (and some slightly longer contacts). For 2, four C-Hmethine⋯Cl inter-actions combine to produce zigzag chains of residues parallel to the c axis. Additionally, an S⋯Cl contact is observed that might qualify as a 'chalcogen bond'. The packing of 3 is three-dimensional, but can be broken down into two layer structures, each involving an S⋯Cl and an H⋯Cl contact. For the bromido derivatives 4a/b and 5a/b, loose associations of the anions form part of the packing patterns. For all four compounds, these combine with an E⋯Br contact to form layers parallel to the ab plane.

Efficacy of Avocado Oil Cream in Wound Repair: Macroscopic Analysis, Inflammatory Cells Count, and Collagen Density

The wound healing process goes through a series of complex stages that are mutually continuous, namely inflammation, proliferation, and maturation. Following wound formation and the release of proinflammatory cytokines and growth factors, inflammation occurs immediately after the hemostasis phase. Proliferation occurs when products processed by the growth factors are present. The final stage, maturation, is portrayed by the plan of the extracellular network. This study utilized oil from avocado fruit (Persea americana), which contains linoleic and oleic acid content that supports skin tissue repair. The study aimed to explore the effects of using avocado oil cream on the area of wound healing, the number of inflammatory cells, and the collagen density. Twenty-four female mice, aged eight weeks, were used as experimental animals by making excision wounds using a 4 mm biopsy punch on the dorsal skin on the left and right sides. The mice were divided into four groups based on the percentage of avocado oil in the topical cream included Group K (control, topical cream without avocado oil), Group P1 (5% topical avocado oil cream), Group P2 (10% topical avocado oil cream), and Group P3 (15% topical avocado oil cream). Macroscopic examination of the wounds was conducted daily on days 3, 6, and 9 after topical cream treatment using a digital caliper. A total of 48 skin tissue samples were collected from days 3, 6, and 9 after cream application, which were then processed for histopathology evaluations using hematoxylin-eosin staining and Masson’s Trichrome staining. Hematoxylin-eosin staining was used to count the inflammatory cells, and Masson's Trichrome staining was employed to assess collagen density. The results revealed that avocado oil had a great impact on wound closure after 9 days of 15% avocado oil cream treatment, reducing the inflammatory cells after 3-6 days of 10% avocado oil cream therapy, and increasing collagen density after 9 days of 15% avocado oil cream application, as compared to the control, non-avocado oil cream group. Avocado oil can help close wounds, reduced the number of inflammatory cells, and increased collagen density when used in topical pharmaceutical formulations. Avocado oil cream may, therefore, be considered a viable option for wound repair treatment.

Comparison of Fracture Strength of Milled and 3D-Printed Crown Materials According to Occlusal Thickness.

This study aimed to measure the fracture strengths and hardness of final restorative milled and 3D-printed materials and evaluate the appropriate crown thickness for their clinical use for permanent prosthesis. One type of milled material (group M) and two types of 3D-printed materials (groups P1 and P2) were used. Their crown thickness was set to 0.5, 1.0, and 1.5 mm for each group, and the fracture strength was measured. Vickers hardness was measured and analyzed to confirm the hardness of each material. Scanning electron microscopy was taken to observe the surface changes of the 3D-printed materials under loads of 900 and 1500 N. With increased thickness, the fracture strength significantly increased for group M but significantly decreased for group P1. For group P2, the fracture strengths for the thicknesses of 0.5 mm and 1.5 mm significantly differed, but that for 1.0 mm did not differ from those for other thicknesses. The hardness of group M was significantly higher than that of groups P1 and P2. For all thicknesses, the fracture strength was higher than the average occlusal force for all materials; however, an appropriate crown thickness is required depending on the material and component.

Effects of oral carbohydrate loading in patients scheduled for painless bidirectional endoscopy: a prospective randomized controlled trial

PurposeTraditional fasting causes considerable discomfort without added assurance of security, whereas oral carbohydrate beverage offers an alternative to improve medical experience. This study aims to explore the impact of different types and dosages of oral fluids loading before painless bidirectional endoscopy on the gastric emptying and wellbeing.Methods180 patients arranged for bidirectional endoscopy with intravenous anesthesia were randomized: patients in the control group (Group C) obeyed standard fasting; the 200 mL carbohydrate group (Group P1), 400 mL carbohydrate group (Group P2), 200 mL water group (Group W1) and 400 mL water group (Group W2) respectively consumed 200 mL or 400 mL corresponding clear liquids 2 h before the procedure. Gastric emptying metrics under ultrasound, subjective comfort indexes, periprocedural blood glucose and vital signs were contrasted among the groups.ResultsNo significant differences were detected in the gastric emptying including CSA (cross-sectional area), GV (gastric volume), cGV (corrected gastric volume) and the three-point grading system among groups, and none had a cGV > 1.5 mL/kg before anesthesia. Participants in Group P2 experienced less preprocedural thirst and mouth dryness, so as the postprocedural thirst, mouth dryness and hunger. Periprocedural blood glucose and MAP had the similar trend in all groups. The occurrence of hypotension, bradycardia, hypoxia, and the required norepinephrine was comparable among the groups.ConclusionsOral beverage loading with 200 mL or 400 mL can be safely applicated 2 h before painless bidirectional endoscopy without increasing the gastric volume. 400 mL carbohydrate solution effectively relieves the discomfort and could serve as a consideration.Trial registrationRegistered in the Chinese Clinical Trial Registry on December 5, 2023 (ChiCTR2300078319).

Synthesis, structural characterization, molecular docking analysis and Carbonic Anhydrase IX inhibitory evaluations of novel Cerium(III)-based MOF constructed from 1,10-phenanthroline and fumaric acid.

In this study, a novel Cerium-based MOFs with 1,10-phenanthroline (phen) and fumaric acid (H2fum) has been hydrothermally synthesized as single crystal structurally characterized by X-ray diffraction, IR spectroscopy and ATG measurements. This compound corresponds to the formula: [Ce2(phen)2(fum)3(H2O)2]n(I), it crystallizes in the triclinic system with space group P1¯, with the following parameters: a = 9.062(1) Å, b = 10.0608(5) Å, c = 10.603(1) Å, α = 72.545(6) °, β = 77.57(1) °, γ = 69.959(6) °, V = 859.49(14) Å3, Z = 2.The structure revealed 2D bridged polymeric chains where the adjacent Ce(III) atoms are bridged by fumarate linkers with a mean intermetallic distance of about 9.36 Å. H···O bonds link the 2D sheets leading to a pseudo 3D network, while the stability of the structure is assured by a weak π-π stacking between parallel and opposed phen ligands.The Ce3+ cation is nona-coordinated and it is in a distorted tricapped trigonal prism geometry.Hirshfeld surface analysis was used to investigate the non-covalent intermolecular interactions and the dominant H···O, H···C and H···H contacts were quantified. The thermal properties of the considered coordination polymer (I) are also discussed and disclose that (I) is stable up to 300°C. Besides, this study explores the potential of (I) as an inhibitor of the carbonic anhydrase IX enzyme (CA IX), a critical player in tumor microenvironment regulation. Through molecular docking simulations, we elucidate the binding interactions between (I) and CA IX, the results suggest the efficiency of (I) as a CA IX inhibitor. Moreover, we assessed the drug-likeness properties and ADMET characteristics of (I), providing valuable insights for its potential as a therapeutic agent.

Water and chloride as allosteric inhibitors in WNK kinase osmosensing.

Osmotic stress and chloride regulate the autophosphorylation and activity of the WNK1 and WNK3 kinase domains. The kinase domain of unphosphorylated WNK1 (uWNK1) is an asymmetric dimer possessing water molecules conserved in multiple uWNK1 crystal structures. Conserved waters are present in two networks, referred to here as conserved water networks 1 and 2 (CWN1and CWN2). Here we show that PEG400 applied to crystals of dimeric uWNK1 induces de-dimerization. Both the WNK1 the water networks and the chloride binding site and are disrupted by PEG400. CWN1 is surrounded by a cluster of pan-WNK-conserved charged residues. Here we mutagenized these charges in WNK3, a highly active WNK isoform kinase domain, and WNK1, the isoform best studied crystallographically. Mutation of E314 in the Activation Loop of WNK3 (WNK3/E314Q and WNK3/E314A, and the homologous WNK1/E388A) enhanced the rate of autophosphorylation, and reduced chloride sensitivity. Other WNK3 Cluster mutants reduced the rate of autophosphorylation activity coupled with greater chloride sensitivity than wild-type. The water and chloride regulation thus appear linked. The lower activity of some mutants may reflect effects on catalysis. Crystallography showed that activating mutants introduced conformational changes in similar parts of the structure to those induced by PEG400. WNK activating mutations and crystallography support a role for CWN1 in WNK inhibition consistent with water functioning as an allosteric ligand.

Synthesis, crystal structure, Hirshfeld surface analysis, DFT studies and biological evaluation of bis(acetonitrile)bromido(η6-1-isopropyl-4-methylbenzene)osmium(II) hexafluoroantimonate

The complex bis(acetonitrile)bromido(η6-1-isopropyl-4-methylbenzene)osmium(II) hexafluoroantimonate, [OsBr(C10H14)(CH3CN)2]SbF6 (1) crystallizes as a triclinic system in space group P1 (no. 2), consisting of two cationic osmium(II) complex ions and two anionic hexafluoroantimonate counterions in each cell. Density Functional Theory (DFT) calculations were performed at the B3LYP/LanL2DZ and B3LYP/Def2 − SVP/Def2 − TZVP levels of theory. Reactivity descriptors and charge transfer properties were computed using frontier molecular orbital analysis. The DFT-optimized model systems from both basis sets were comparable to the experimentally determined X-ray diffraction results. Hirshfeld surface analysis shows significant non-covalent interactions including hydrogen bonds and halogen interactions. The MTT technique was utilized to conduct an in vitro cytotoxicity assay of 1 against cancerous cell lines (MCF-7 and A549) and normal cells (HEK293). Complex 1 is potent towards cancer cells as evidenced by the IC50 values of 5.02 ± 0.05 µM for MCF-7 cells and 13.36 ± 0.04 µM for A549 cells. Complex 1 demonstrated lower toxicity to normal cells with an IC50 value of 26.76 ± 0.08 µM for the HEK293 cell line compared to the doxorubicin standard with an IC50 value of 1.2 ± 0.1 µM.

Investigation on Physicochemical Properties of Nonlinear Optical (NLO) Single Crystal: Rubidium Hydrogen Fumarate

A solvent evaporation method produced an optically high-quality semiorganic single crystal of Rubidium hydrogen fumarate (RbHF) at room temperature. The structural analysis reported that the RbHF crystallized in triclinic crystal system with centrosymmetric space group P1¯. The Powder XRD pattern indicates the grown crystal have good crystalline nature. FTIR spectroscopy examined the functional group and bonding in the grown molecule. A optical transparency of about 88% were observed in RbHF and having energy bandgap of 3.9 eV were calculated using Tauc’s plot. The grown crystals were thermally stable upto 170°C. Mechanical and dielectric analysis has been carried and their properties were discussed in detail. Intermolecular interactions were studied using Hirshfeld surface maps and 2D fingerprint plots. The grown crystal have positive photoconductivity nature. A Z-scan were used to study the third order NLO response in RbHF crystal. The third order nonlinear susceptibility of RbHF crystal was estimated as (χ3) = 1.60244 × 10-08 esu, nonlinear absorption coefficient (β) = 6.39395 × 10-5 cm2/W and nonlinear refractive index (n2) = 9.15822 × 10-12 cm/W. The observed results of the RbHF single crystal show, it has the potential application in optical and optoelectronic devices.

Administration of arabica coffee green bean extract (Coffea arabica L.) reduces tumor necrosis factor-α levels and increases superoxide dismutase levels in excessive physical exercise male Wistar rats (Rattus norvegicus)

Background: Green Arabica coffee bean water extract contains phenolic acid, polyphenols, caffeine, and chlorogenic acid, which are responsible for health benefits including antioxidant and anti-inflammatory properties. Excessive exercise induces oxidative stress. Tumor necrosis factor-α (TNF-α) and the superoxide dismutase (SOD) may be modified by routine administration of green Arabica coffee bean water extract at the appropriate concentration. Thus, the study aimed to determine the effect of green Arabica coffee bean water extract on TNF-α and SOD levels after excessive physical exercise treatment in a male Wistar rat.Methods: This research used a posttest-only control group design method. Subjects were Wistar rats (Rattus norvegicus), male, 2-3 months old, weighing 150-200 grams. The P0 group was not given treatment. Groups P1, P2, P3, and P4 were given excessive physical exercise. Group P1 was given distilled water. Groups P2, P3, and P4 were given Arabica coffee bean extract at 200, 400, and 800 mg/kg, respectively. Phytochemical was determined by thin layer chromatography (TLC) spectrophotometry method for caffeine, but phenolic acid and polyphenol were standardized to gallic acid (GA). Antioxidant activity was tested using the DPPH method. TNF-α and SOD levels were determined by ELISA methods. Differences among groups were tested with one-way ANOVA and least significant difference (LSD) post hoc test at p &lt; 0.001.Results: One-way ANOVA test showed differences in TNF-α levels (F = 6,388.964; p &lt; 0.001). The LSD post hoc test showed that TNF-α levels in the P1 (159.640 ± 0.167) were higher compared to the P0 (151.720 ± 0.303) (p &lt; 0.001). The levels of TNF-α in P2 (139.680 ± 0.303) were lower than in P1 (p &lt; 0.001). However, TNF-α levels in P3 (161.680 ± 0.084) and P4 (163.750 ± 0.412) were higher than in P1. One-way ANOVA test showed that there were differences in SOD levels (F = 5,564.526; p = 0.003). The LSD post hoc test showed that SOD levels in the P1 (0.742 ± 0.009) were lower than those in the P0 (1.448 ± 0.022) (p &lt; 0.001). The levels of SOD in P2 (1.668 ± 0.026) were higher than in P1 (p &lt; 0.001). However, SOD levels in P3 (0.680 ± 0.003) and P4 (0.591 ± 0.010) were lower than in P1.Conclusion: Administration of Arabica coffee green bean extract prevents an increase in TNF-α levels and decreases SOD levels in excessive physical exercise male Wistar rats.