Anion and Substituents Effect on Spectral-Kinetic and Biological Characteristics of Spiropyran Salts.

Spiropyran salts containing a cationic vinyl-3H-indolium moiety are characterized by NIR absorption and fluorescence of their merocyanine forms. This feature makes them promising fluorescent probes and markers for bioimaging. The article focuses on the synthesis and study of the spectral, kinetic and toxic characteristics of such compounds with respect to various substituents in different moieties and the type of anion.

Biological effectiveness of uniform and nonuniform dose distributions in radiotherapy for tumors with intermediate oxygen levels.

. We propose a criterion of biological effectiveness of nonuniform hypoxia-targeted dose distributions in heterogeneous hypoxic tumors based on equivalent uniform aerobic dose (EUAD). We demonstrate the utility of this criterion by applying it to the model problems in radiotherapy for tumors with different levels of oxygen enhancement ratio (OER) and different degrees of dose nonuniformity.

Meta-stable state photoacid containing β-estradiol fragment with photomodulated biological activity and anti-cancer stem cells properties.

Photopharmacology is a young and rapidly developing field of research that offers significant potential for new insights into targeted therapy. While it primarily focuses on cancer treatment, it also holds promise for other diseases. The key feature of photopharmacological agents is the presence of a photosensitive and biologically active component in the same molecule.

Application of Patient-Specific Computational Fluid Dynamics in Anomalous Aortic Origin of Coronary Artery: A Systematic Review.

Anomalous aortic origin of a coronary artery (AAOCA) is a rare congenital heart condition with fixed and dynamic stenotic elements, potentially causing ischemia. Invasive coronary angiography under stress is the established method for assessing hemodynamics in AAOCA, yet it is costly, technically intricate, and uncomfortable. Computational fluid dynamics (CFD) simulations offer a noninvasive alternative for patient-specific hemodynamic analysis in AAOCA.

Molecular design and synthesis of methoxy-substitued spiropyrans with photomodulated NIR-fluorescence.

This study focuses on the molecular design and synthesis of salt spiropyrans with near-IR fluorescence. The structure of the obtained compounds was confirmed by NMR, IR and mass spectroscopy. In the course of studying the spectral and photoluminescent characteristics, it was possible to reveal the effect of some substituents in various positions on the properties of spiropyran dyes.

Novel Indoline Spiropyrans Based on Human Hormones β-Estradiol and Estrone: Synthesis, Structure, Chromogenic and Cytotoxic Properties.

The introduction of a switchable function into the structure of a bioactive compound can endow it with unique capabilities for regulating biological activity under the influence of various types of external stimuli, which makes such hybrid compounds promising objects for photopharmacology, targeted drug delivery and bio-imaging. This work is devoted to the synthesis and study of new spirocyclic derivatives of important human hormones-β-estradiol and estrone-possessing a wide range of biological activities. The obtained hybrid compounds represent an indoline spiropyrans family, a widely known class of organic photochromic compounds.

New cationic spiropyrans with photoswitchable NIR fluorescence.

Visible-light-mediated photochromic compounds with NIR absorption and fluorescence are of great interest for use in different biomedical applications. In this work, new representatives of spiropyrans with conjugated cationic 3H-indolium substituents in different positions of 2H-chromene moiety were synthesized. The electron-donating methoxy groups were introduced in the uncharged indoline and charged indolium cycles to form the effective conjugation chain between the hetarene moiety and the cationic fragment for reaching NIR absorption and fluorescence.

Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.

A 60-year-old problem with the atomic arrangements and exact compositions of alkali polytungstates related to hexagonal tungsten bronze (HTB) was solved. The systems WO-WO ( = K, Rb) were restudied and the average monoclinic layered structures of stoichiometric polytungstates WO ( = K, Rb, Cs, Tl) and WO ( = K, Rb, Cs) were first successfully determined. The structures resemble those of "MoWO" and "MoWO" (J.

A Modern Look at Spiropyrans: From Single Molecules to Smart Materials.

Photochromic compounds of the spiropyran family have two main isomers capable of inter-switching with UV or visible light. In the current review, we discuss recent advances in the synthesis, investigation of properties, and applications of spiropyran derivatives. Spiropyrans of the indoline series are in focus as the most promising representatives of multi-sensitive spirocyclic compounds, which can be switched by a number of external stimuli, including light, temperature, pH, presence of metal ions, and mechanical stress.

Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr(SO).

Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr(SO) is crystallized in the monoclinic structure, space group 2/, with cell parameters = 21.6052 (4), = 6.

Patient-specific pre-operative simulation of the surgically assisted rapid maxillary expansion using finite element method and Latin hypercube sampling: workflow and first clinical results.

Asymmetric distraction with different expansions of left and right maxillary parts is a serious complication of surgically assisted rapid maxillary expansion. An individual, highly standardized surgical intervention based on three-dimensional finite element analysis (FEA) is a new method to improve the quality of therapy. We describe a fundamental simulation-based workflow for preoperative evaluation of the osteotomies in a pilot study to achieve symmetry.

Experimental study on the influence of model variations on the airway occlusion of an obstructive sleep apnea patient.

This study deals with the analysis of model parameters to mimic the airway collapse of an obstructive sleep apnea patient during nasal breathing. Different material properties and geometry variations of a patient-specific airway model are analyzed in detail. The patient-specific airway geometry is obtained from MRI data.

Evaluation of symmetry behavior of surgically assisted rapid maxillary expansion with simulation-driven targeted bone weakening.

Objectives: Surgically assisted rapid maxillary expansion (SARME) is a treatment modality to overcome maxillary constrictions. During the procedure of transverse expansion, unwanted asymmetries can occur. This retrospective study investigates the transverse expansion behavior of the maxilla utilizing a simulation-driven SARME with targeted bone weakening.

Monoclinic SmAl(BO): synthesis, structural and spectroscopic properties.

Single crystals of SmAl(BO) were synthesized by the group growth on seeds method. The crystal structure was solved using a single-crystal experiment and the purity of the bulk material was proved by the Rietveld method. This borate crystallizes in the monoclinic C2/c space group with unit-cell parameters a = 7.

Raman Spectroscopic Study of Phase Coexistence in Binary Phospholipid Bilayers.

Binary phospholipid bilayers composed of 1,2-dioleoyl-sn-glycero-3-phosphocholine and 1,2-palmitoyl-sn-glycero-3-phosphocholine (DPPC) were studied by Raman spectroscopy and differential scanning calorimetry (DSC). We examined features in Raman scattering spectra that are sensitive to the lipid phase and, therefore, could indicate the phase coexistence. It was found that the low-frequency half-width of half-maximum (LHWHM) of the 2850 cm Raman line, corresponding to the symmetric CH stretching vibrations, unequivocally reveals the coexisting phospholipids in ordered and disordered conformational states, which correspond to ordered and disordered phases coexistence, in the DPPC mole concentration range from 0.

Proteomic Profiling and Monitoring of Training Distress and Illness in University Swimmers During a 25-Week Competitive Season.

Purpose: To evaluate relationships of proteomics data, athlete-reported illness, athlete training distress (TDS), and coaches' ratings of distress and performance over the course of the competitive season.

Methods: Thirty-five NCAA Division II swimmers were recruited to the study (male = 19, female = 16; age 19.1 ± 1.

Application of patient-specific simulation workflow for obstructive sleep apnea diagnosis and treatment with a mandibular advancement device.

A computational fluid dynamics simulation workflow was developed to analyze the upper airway of patients with obstructive sleep apnea, which is a potentially serious sleep-related breathing disorder. A single characteristic parameter was introduced to assess the severity of sleep apnea on the basis of the numerical results. Additionally, a fluid-structure interaction simulation was applied to study in detail the behavior of compliant pharyngeal walls.

Proteomics-Based Detection of Immune Dysfunction in an Elite Adventure Athlete Trekking Across the Antarctica.

Proteomics monitoring of an elite adventure athlete (age 33 years) was conducted over a 28-week period that culminated in the successful, solo, unassisted, and unsupported two month trek across the Antarctica (1500 km). Training distress was monitored weekly using a 19-item, validated training distress scale (TDS). Weekly dried blood spot (DBS) specimens were collected via fingerprick blood drops onto standard blood spot cards.

Structural, Electronic and Vibrational Properties of YAl(BO).

The crystal structure of YAl(BO) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of calculations within density functional theory.

Visible to near-IR molecular switches based on photochromic indoline spiropyrans with a conjugated cationic fragment.

Photochromic molecules which can absorb and emit light within the "biological window" (650-1450 nm) are of great interest for using in various important biomedical applications such as bio-imaging, photopharmacology, targeted drug delivery, etc. Here we present three new indoline spiropyrans containing conjugated cationic fragments and halogen substituents in the 2H-chromene moiety which were synthesized by a simple one-pot method. The molecular structure of the obtained compounds was confirmed by FT-IR, H and C NMR spectroscopy (including 2D methods), HRMS, elemental and single crystal X-ray analysis.

Proteomic Markers of Non-functional Overreaching During the Race Across America (RAAM): A Case Study.

Unlabelled: In a previous study, proteomics procedures identified blood proteins as potential overreaching and overtraining biomarkers, and a targeted proteomics panel of 21 proteins was developed.

Purpose: To measure targeted blood protein changes in an ultraendurance cyclist competing in RAAM.

Methods: The athlete underwent testing 4-week pre-RAAM and 4-day post-RAAM to determine body composition and aerobic capacity.

Modeling Elekta VersaHD using the Varian Eclipse treatment planning system for photon beams: A single-institution experience.

The aim of this study was to report a single-institution experience and commissioning data for Elekta VersaHD linear accelerators (LINACs) for photon beams in the Eclipse treatment planning system (TPS). Two VersaHD LINACs equipped with 160-leaf collimators were commissioned. For each energy, the percent-depth-dose (PDD) curves, beam profiles, output factors, leaf transmission factors and dosimetric leaf gaps (DLGs) were acquired in accordance with the AAPM task group reports No.

Detection of Functional Overreaching in Endurance Athletes Using Proteomics.

No reliable biomarkers exist to identify athletes in various training states including functional overreaching (FOR), non-functional overreaching (NFOR), and overtraining syndrome (OTS). Participants (N = 10, age 38.3 ± 3.

Synthesis, Structural, Thermal, and Electronic Properties of Palmierite-Related Double Molybdate α-CsPb(MoO).

CsPb(MoO) crystals were prepared by crystallization from their own melt, and the crystal structure has been studied in detail. At 296 K, the molybdate crystallizes in the low-temperature α-form and has a monoclinic palmierite-related superstructure (space group C2/m, a = 2.13755(13) nm, b = 1.