BACKGROUND: Choline oxidase, a flavoprotein, is an enzyme that catalyzes the reaction which converts choline into glycine betaine. Choline oxidase started its journey way back in 1933. However, the impact of the high temperature on its structure has not been explored despite the long history and availability of its crystal structure. Both choline oxidase and its product, glycine betaine, have enormous applications spanning across multiple industries. Understanding how the 3D structure of the enzyme will change with the temperature change can open new ways to make it more stable and useful for industry.
METHODS: This research paper presents the in-silico study and analysis of the structural changes of A. globiformis choline oxidase at temperatures from 25 °C to 60 °C. A step-wise process is depicted in Fig. 1.
RESULTS: Multiple sequence alignment (MSA) of 11 choline oxidase sequences from different bacteria vs Arthrobacter globiformis choline oxidase showed that active site residues are highly conserved. The available crystal structure of A. globiformis choline oxidase with cofactor Flavin Adenine Dinucleotide (FAD) in the dimeric state (PDB ID: 4MJW)1 was considered for molecular dynamics simulations. A simulated annealing option was used to gradually increase the temperature of the system from 25 °C to 60 °C. Analysis of the conserved residues, as well as residues involved in Flavin Adenine Dinucleotide (FAD) binding, substrate binding, substate gating, and dimer formationwas done. At high temperatures, the formation of the inter-chain salt bridge between Arg50 and Glu63 was a significant observation near the active site of choline oxidase.
CONCLUSIONS: Molecular dynamics studies suggest that an increase in temperature has a significant impact on the extended Flavin Adenine Dinucleotide (FAD) binding region. These changes interfere with the entry of substrate to the active site of the enzyme and make the enzyme inactive.

The purpose of this study is to comprehensively analyze the influence of different fluences of irradiation with Xe23+ heavy ions on alterations in the structural, optical, and strength properties of AlN ceramics and to establish a connection between structural distortions and alterations in the optical and mechanical properties of the ceramics. X-ray diffraction, UV-Vis and Raman spectroscopy, and indentation and single-compression methods were used as research methods. During the study, it was demonstrated that at low irradiation fluences, the main role in the changes in the properties of the AlN ceramics is played by effects related to changes in their optical properties and a fundamental absorption edge shift, which characterizes changes in the electronic properties of the ceramics (changes in the distribution of electron density). A study of the variations in the optical properties of the examined samples in relation to the irradiation fluence showed that when the fluence surpasses 5 × 1011 ion/cm2, an extra-spectral absorption band emerges within the range of 3.38-3.40 eV. This band is distinctive for the creation of vacancy ON-VAl complexes within the damaged layer\'s structure. The presence of these complexes signifies structural deformations and the accumulation of defective inclusions within the damaged layer. An analysis of changes in the parameters of the crystal lattice showed that structural distortions in the damaged layer are due to the accumulation of tensile residual mechanical stresses, an increase in the concentration of which leads to the swelling and destruction of the damaged layer. Some correlations between the mechanical properties of ceramics and the irradiation fluence indicate the ceramics\' remarkable resistance to radiation-induced brittleness and weakening. These effects become apparent only when structural damage accumulates, resulting in the swelling of the crystal lattice exceeding 2.5-3%.

In this paper, the mesophilic Biochemical Methane Potential of several fabrics was assessed at different Total Solid concentrations (1-4%TS). Physico-chemical techniques were applied to explore the arising structural changes on fibers during the anaerobic digestion process. Additionally, the modified Gompertz model was used to assess and compare the AD performance of the fabrics. In cellulose-based fibers the production of biogas was enhanced thanks to the easy solubilization of acetate, which is generated upon partial breakage of cellulose bonds. The crystallinity of vegetal fibers decreased significantly from day 19. The highest methane yields were attained for silk and wool fabrics at the lowest TS concentrations. Conformational changes in fibroin and keratin were detected. The highest degrees of degradation were observed in solid samples with lower solid concentrations. Accordingly, the maximum methane yields were reported in the reactors operating with lower TS.

UNASSIGNED: Stroke has been considered to raise the risk of dementia in several studies, but the relationship between brain structural changes and poststroke cognitive impairment (PSCI) is unclear.
UNASSIGNED: In this study, 23 PSCI patients with basal ganglia infarcts after 2 weeks and 29 age-matched controls underwent magnetic resonance imaging measuring cortical thickness and volume changes, as well as neuropsychological tests. CI was derived from a performance score <1.5 standard deviations for normally distributed scores. We compared Z scores in different cognitive domains and cortical thickness and volumes in two groups. Multiple linear regressions were used to investigate the relationship between cortical thickness and volumes and neuropsychological tests.
UNASSIGNED: A majority of PSCI patients were in their 50s (55.19±8.52 years). PSCI patients exhibited significantly decreased Z scores in multiple domains, such as memory, language, visuomotor speed, and attention/executive function. The volumes of the middle posterior corpus callosum, middle anterior corpus callosum, and hippocampus in PSCI patients were markedly lower than controls. The thickness of the right inferior temporal cortex and insula were significantly smaller than controls. It found that the reduced right hippocampus was related to executive dysfunction. Hippocampus dysfunction may be involved in language impairment (p<0.05) in PSCI patients with basal ganglia infarcts.
UNASSIGNED: These findings demonstrated that brain structure changed after ischemic stroke, and different gray-matter structural changes could lead to specific cognitive decline in PSCI patients with basal ganglia infarcts. Atrophy of the right hippocampus potentially serves as an imaging marker of early executive function of PSCI.

The occurrence of sulfur in coal direct liquefaction residue affects its further high quality and high value utilization. Electrochemical desulfurization is characterized by mild reaction conditions, simple operation, easy separation of sulfur conversion products and little influence on the properties of the liquefied residue. An anodic electrolytic oxidation desulphurization experiment was carried out on the liquefaction residue of the by-product of a coal-to-liquid enterprise in the slurry state. An electrochemical test and material characterization of raw materials before and after electrolysis showed that electrolytic oxidation can desulfurize the liquefaction residue under an alkaline condition. Linear sweep voltammetry (LSV) was used for the electrolysis experiments to obtain the optimal slurry concentration of 60 g/L. On this basis, the reaction kinetics were calculated, and the minimum activation energy in the interval at 0.9 (V vs. Hg/HgO) was 19.71 kJ/mol. The relationship between the electrolytic desulfurization of the liquefied residue and energy consumption was studied by the potentiostatic method. The influence of anodic potential and electrolytic temperature on the current density, cell voltage, desulfurization rate and energy consumption was investigated. The experimental results showed that the desulfurization rate and total energy consumption increase positively with the increase in reaction temperature and electrolytic potential in a certain range. The influence of the reaction temperature on the desulfurization rate and total energy consumption is more prominent than that of electrolytic potential, but the energy consumption of sulfur removal per unit mass does not show a positive correlation. Therefore, with the energy consumption per unit mass of sulfur removal as the efficiency index, the optimal experimental results were obtained: under the conditions of 0.8 (V vs. Hg/HgO) anode potential, 50 °C electrolytic temperature, 60 g/L slurry concentration and 14,400 s electrolytic time, the desulfurization rate was 18.85%, and the power consumption per unit mass of sulfur removal was 5585.74 W·s/g. The results of XPS, SEM, BET and IC showed that both inorganic and organic sulfur were removed by electrolytic oxidation, and the morphology, pore structure and chemical bond of the liquefied residue were affected by electrolytic oxidation. The research method provides a new idea and reference for the efficiency evaluation of desulfurization and hydrogen production from coal liquefaction residue.

UNASSIGNED: The aim of this study was to investigate changes over time in osteoarthritis risk factors most closely associated with the occurrence of total knee arthroplasty (TKA). We hypothesize that the robustness of a longitudinal case-control study will provide new information on the association between changes in various clinical and structural parameters in different time frames before TKA.
UNASSIGNED: Cases (195; TKA after cohort entry) and controls (468) matched for age, gender, income, WOMAC pain, Kellgren-Lawrence grade and follow-up duration were from the Osteoarthritis Initiative cohort. Associations between changes in sociodemographic, clinical, imaging and osteoarthritis therapies with the occurrence of TKA were performed using conditional logistic regression analyses.
UNASSIGNED: Worsening of WOMAC scores (cOR 1.02-1.20, p ⩽ 0.012), KOOS (1.02-1.04, p ⩽ 0.014), knee injuries sustained in the previous 30-40 years (women 2.70, p = 0.034) and valgus alignment (1.10, p = 0.052) were associated with the occurrence of TKA. Also associated with TKA was cartilage volume loss in the lateral (overall 1.76, p = 0.025; women 1.93, p = 0.047) and medial compartments (⩾10%, overall 1.54, p = 0.027; men 2.34, p = 0.008), occurrence of medial meniscal extrusion (overall 1.77, p = 0.046; men 2.86, p = 0.028), and increase in bone marrow lesions (BMLs) for women (1.09, p = 0.048). The association of risk factors with TKA was reinforced when both an increase in WOMAC pain and cartilage volume loss (1.85, p = 0.001) were combined. Pain medication usage, mainly narcotics and intra-articular steroid injections (IASI), was also associated with TKA, with no impact on changes in cartilage loss or structure.
UNASSIGNED: This study provides new information about gender differences in risk factors associated with the occurrence of TKA. Worsening of valgus alignment, cartilage volume loss in the lateral compartment, BMLs and older injuries are important risk factors in women, while medial compartment cartilage loss and meniscal extrusion are in men. The use of pain medication and IASI although associated was found not causal with TKA.

Aim: Heat shock protein 90 (Hsp90) is a molecular chaperone regulating immune response. We aimed to assess systemic Hsp90 as a biomarker for spondyloarthritis (SpA). Materials & methods: Total of 80 axial SpA (axSpA) and 22 psoriatic arthritis patients and a corresponding number of age- and sex-matched healthy controls (HC) were included. Plasma Hsp90 levels were measured by ELISA. Results: Hsp90 was significantly increased in axSpA patients compared with HC (median interquartile range: 15.7 [10.5-19.8] vs 8.3 [6.6-11.8] ng/ml, p < 0.001). Moreover, Hsp90 was superior to C-reactive protein in differentiating axSpA (and both radiographic axSpA [r-axSpA] and nonradiographic-axSpA) from HC. Hsp90 levels correlated with bone marrow edema of sacroiliac joints in r-axSpA patients (r = 0.594, p = 0.019). Conclusion: Hsp90 could become a biomarker for active inflammation in r-axSpA, and can better distinguish axSpA patients from healthy subjects than C-reactive protein.

Malignant tumors of the eye and its adnexa (C69) are rare malignancies. To date state statistics in Russia (Form No. 7) have data only for estimating the incidence of the population. These data, at our proposal, were included in Form No. 7 only since 2011. In 2018 for the first time we were able to have data on the incidence of the population by age separately for men and women but only in Russia as a whole. The estimation of rates of a 1- and 5-year patient survival for this pathology is carried out only by us in the North-West Federal Region of Russia, where, in February 2019, we have formed the first Population-based Cancer Registry (PCR) in Russia at the Federal Region\'s level with a total database of more than 1 million cases. Previously similar work was conducted on the materials of the Population-based Cancer Registry of Saint-Petersburg. For the first time this work presents the features of data on changes in the structure of oncological pathology of the eye and its adnexa (C69) and estimations of a 5-year survival by age. Unfortunately the Office of the Federal State Statistics Service classifies the pathology of the eye (C69) as a group of «other malignant tumors» and does not publish mortality data. At the same time, using the PCR database, it must be borne in mind that index accuracy (the ratio of a number of deaths to a number of sick for the first time in life) according to malignant tumors of the eye (C69) is about 0,50% and is constantly decreasing.
Злокачественные новообразования глаза и его придаточного аппарата (С69) относятся к редким опухолям. До настоящего времени государственная статистика в России (ф. № 7) «Сведения о злокачественных новообразованиях» располагает данными только для расчета заболеваемости населения. Эти данные были включены в ф. № 7 по нашему предложению только с 2011 г. В 2018 г. мы впервые смогли располагать данными о заболеваемости населения по возрасту отдельно для мужчин и женщин, но только в целом по России. Такая возможность имеется и у каждого территориального ракового регистра. Расчет показателей одно- и пятилетней выживаемости больных по этой патологии осуществляется только нами по 10 административным территориям Северо-Западного федерального округа, где в феврале 2019 г. был нами сформирован первый в России Популяционный раковый регистр (ПРР) на уровне федерального округа с общим объемом базы данных более 1 млн наблюдений. Ранее аналогичные работы осуществлялись только на материалах ПРР Санкт-Петербурга. В настоящей работе впервые представлены особенности изменения структуры онкологической патологии глаза и его придаточного аппарата (С69) и расчеты пятилетней выживаемости по возрасту. К сожалению, Управление Федеральной службы государственной статистики относит патологию глаза (С69) к группе «прочие ЗНО» и не публикует данные о смертности. Вместе с тем, используя базу данных ПРР, нужно иметь в виду, что индекс достоверности учета (отношение числа умерших к числу впервые в жизни заболевших) по ЗНО глаза (С69) составляет около 0,50% и постоянно снижается, а достоверность учета повышается.

Study of nanostructure-protein interaction for development of various types of nano-devices is very essential. Among carbon nanostructures, carbon nanotube (CNT) provides a suitable platform for functionalization by proteins. Previous studies have confirmed that the CNT induces changes in the protein structure.
Molecular dynamics (MD) simulation study was employed to illustrate the changes occurring in the protein G (PGB) in the presence of a CNT. In order to predict the PGB surface patches for the CNT, Autodock tools were utilized.
Docking results indicate the presence of two different surface patches with diverse amino acids: the dominant polar residues in the first (PGB-CNT1) and the aromatic residues in the second (PGB-CNT2) surface patch. Displacement of amino acids in the PGB-CNT2 complex occurred during the simulation and it caused an increase in its stability at the end of simulation. The amino acids\' displacements diminished the PGB α-helix structure by breakage of hydrogen bonds and generated more transient structures. Principal component analysis determined that the interaction of the CNT with the second surface patch of the PGB raised the extent and modes of the PGB motions. In contrast, insignificant structural changes induced in the PGB while the CNT bonded through the first surface patch.
Even though neither of the PGB-CNT complexes could prevent structural changes in the PGB, development of the PGB-CNT1 complex induce slight structural changes in its fragment of crystallizable receptor (FCR). Dissimilar structural changes induced in the PGB-CNT complexes are possibly related to various characteristics of the PGB binding sites.

A recent study has shown that striatal silent infarction may occur secondary to the degeneration of dopaminergic neurons in the substantia nigra (SN) of mice. However, it is uncertain whether this phenomenon occurs in patients with early-stage Parkinson\'s disease (PD) and can be detected by diffusion kurtosis imaging (DKI). A total of 72 untreated patients with early-stage PD underwent conventional MRI and DKI. Participants were divided into control and striatal silent lacunar infarction (SSLI) groups. The differences in mean kurtosis (MK) values of the SN, Hoehn-Yahr (H-Y) staging, and Unified Parkinson\'s Disease Rating Scale (UPDRS) III score between groups, were analyzed. Linear regression analysis was used to correlate age, SSLI count, silent lacunar infarction count in other brain areas and age-related white matter change score with MK values of the SN. Spearman correlation coefficient analysis was used to correlate MK values of the SN and SSLI count with H-Y staging and UPDRS III score. There was no significant difference in the severity of disease between two groups; however, MK values of the SN with SSLI present were significantly higher than in SN without SSLI. In addition, SSLI count had linear correlation with MK values of the SN, which had positive correlation with H-Y-staging and UPDRS III score. SSLI is associated with structural changes to the SN in patients with early-stage PD, detectable by DKI, and may aggravate their motor impairments.