Abstract
In the field of neurodevelopmental disorders, Autism Spectrum Disorders (ASD) are recognized as one of the dramatically increased etiologically and clinically heterogeneous diseases. ...Although, increasing the number of children who have difficulties in communication or suffer from sudden malfunction of the brain, the current diagnostic approaches for those kind of disease are time-consuming and are mainly based on clinical interviews. In this paper, a new enhanced diagnostic model is introduced addressing many of the challenges which threats the analysis of Electroencephalography (EEG) signals. A preprocessing stage is proposed to choose the key segment of EEG channel and remove the artifacts in the EEG signals to enhance their quality. The proposed model uses a set of discriminative features based on discrete wavelet transform (DWT) such as skewness, standard division, shannon entropy and relative wave energy. Also, extracting cross correction between brain regions to detect abnormal connectivity and synchronization. Two EEG datasets are used to verify the accuracy of the proposed model. The fusion of two EEG dataset helps in building a more generalized mode to diagnose epilepsy and ASD. In the fused dataset, the combination of the mentioned features and Random Forest have produced a very promising diagnosis result with minimum diagnostic time, with an average accuracy equals to 96.78%. The proposed model obtained better classification accuracy compared to the existing methods.
Herein, we report a facile approach towards the construction of poly-functional porous organic polymers (POPs). The functional groups employed were selected to span the range of Lewis-base to neutral ...to Lewis-acid character. Our results underline the effect of chemical functionality on the observed Qst for CO2 adsorption inside the material, being largest for functional groups with electron donating O- and N-centered Lewis base sites. Our systematic investigation within a family of POPs revealed a wide range for CO2 heat of adsorption (23.8-53.8 kJ mol-1) that is clearly associated with the chemical nature of the functional groups present. In addition, post-synthetic modification of POPs reported herein demonstrated a facile pathway to dramatically enhance carbon dioxide uptake energetics.
In continuation of our antecedent work against COVID-19, three natural compounds, namely, Luteoside C (130), Kahalalide E (184), and Streptovaricin B (278) were determined as the most promising ...SARS-CoV-2 main protease (Mpro) inhibitors among 310 naturally originated antiviral compounds. This was performed via a multi-step in silico method. At first, a molecular structure similarity study was done with PRD_002214, the co-crystallized ligand of Mpro (PDB ID: 6LU7), and favored thirty compounds. Subsequently, the fingerprint study performed with respect to PRD_002214 resulted in the election of sixteen compounds (7, 128, 130, 156, 157, 158, 180, 184, 203, 204, 210, 237, 264, 276, 277, and 278). Then, results of molecular docking versus Mpro PDB ID: 6LU7 favored eight compounds (128, 130, 156, 180, 184, 203, 204, and 278) based on their binding affinities. Then, in silico toxicity studies were performed for the promising compounds and revealed that all of them have good toxicity profiles. Finally, molecular dynamic (MD) simulation experiments were carried out for compounds 130, 184, and 278, which exhibited the best binding modes against Mpro. MD tests revealed that luteoside C (130) has the greatest potential to inhibit SARS-CoV-2 main protease.
Lung cancer is the most prevalent type of cancer worldwide, with 2.21 million cases and 1.80 million fatalities in 2020. The main factor influencing lung cancer is smoking, and the most common form ...of lung cancer, non-small cell lung cancer (NSCLC), accounts for around 80% of instances compared to small cell carcinoma, and about 75% of patients are already in an advanced stage when they are detected. Despite significant early detection and therapy improvements, the five-year survival rate for NSCLC is not encouraging. Therefore, it is essential to look into the molecular origins of non-small cell lung cancer to develop more effective therapeutic strategies—the binding affinities and energy landscape with the proteins. Cyclin Dependent kinase 2 (CDK2) and Insulin-like Growth Factor 1 Receptor (IGF1) were more substantial and sustained in lung cancer that was chosen as the two primary target proteins in this study. We screened the entire Drug Bank-prepared library of 1,55,888 compounds and found (2R,3R)-7-(Methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido1,2-a benzimidazol-2-aminium (Mefluhybenamine) to be a significant inhibitor. Mefluhybenamine showed strong hydrogen bonding and other bonding topologies, such as van der Waals force, in its high docking scores of -6.168 Kcal/mol and -5.26 Kcal/mol, and ADMET results showed excellent bioavailability, remarkable solubility, no side effects, and toxicity. The molecular dynamic simulation confirmed the compound's stability and interaction pattern for 100 ns in an SPC water medium with the slightest deviation and fluctuation. Data shows that Mefluhybenamine is a potential candidate. However, validation of the compound is essential.
A one-pot, bottom-up assembly of a pyrimidine-containing porous-organic polymer (PyPOP) was conducted to homogenously deposit the PyPOP atop unmodified graphene sheets, affording a composite material ...PyPOP@G. The PyPOP demonstrated an appreciable affinity toward CO2 capture but was found to be largely insulating, hindering its usage in potential electrochemical conversion of CO2. However, its composite with graphene was found to be microporous, with maintained affinity toward CO2 and furthermore demonstrated significant electrochemical activity toward CO2 reduction (5 mA cm-2 at -1.6 V), not observed in either of its two components separately.
Temporary changes in the menstrual cycle have recently been reported following SARS-CoV-2 vaccination. In the current study, we aimed to screen menstrual cycle changes following SARS-CoV-2 infection ...in Saudi Arabia. The type and duration of these changes have been screened in relation to the severity of coronavirus disease symptoms and vaccination status. In total, 956 individuals responded: sixty-nine did not get the COVID-19 vaccine, while the remaining were vaccinated with either a single dose of ChAdOx1 vaccine (n:45) or BNT162b2 vaccine (n: 142) or two doses of the vaccine (n:700) using BNT162b2 (n:477), ChAdOx1 (n:89) or ChAdOx1/ BNT162b2 (n:134). Approximately 26.1% (18/69) of the subjects who did not receive the SARS-CoV-2 vaccine and 15.3% (29/188) and 26.4% (185/700) of the subjects who received single and double doses of the vaccines, respectively, reported menstrual cycle changes. The persistence of menstrual cycle changes for more than six months was reported by 6.4% (61/956) of the participants. These changes were significantly correlated with the severity of COVID-19 infection. We concluded that menstrual cycle changes, associated with COVID-19 infection, increase due to the severity of COVID-19 infection. Thus, menstrual cycle changes are among the long-term effects associated with COVID-19 infection.
The antioxidant and enzyme inhibitory potential of fifteen cycloartane-type triterpenes' potentials were investigated using different assays. In the phosphomolybdenum method, cycloalpioside D (
) ...(4.05 mmol TEs/g) showed the highest activity. In 1,1-diphenyl-2-picrylhydrazyl (DPPH*) radical and 2,2'-azino-bis(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS) cation radical scavenging assays, cycloorbicoside A-7-monoacetate (
) (5.03 mg TE/g) and cycloorbicoside B (
) (10.60 mg TE/g) displayed the highest activities, respectively. Oleanolic acid (
) (51.45 mg TE/g) and 3-
-β-d-xylopyranoside-(23
,24
)-16β,23;16α,24-diepoxycycloart-25(26)-en-3β,7β-diol 7-monoacetate (
) (13.25 mg TE/g) revealed the highest reducing power in cupric ion-reducing activity (CUPRAC) and ferric-reducing antioxidant power (FRAP) assays, respectively. In metal-chelating activity on ferrous ions, compound
displayed the highest activity estimated by 41.00 mg EDTAE/g (EDTA equivalents/g). The tested triterpenes showed promising AChE and BChE inhibitory potential with 3-
-β-d-xylopyranoside-(23
,24
)-16β,23;16α,24-diepoxycycloart-25(26)-en-3β,7β-diol 2',3',4',7-tetraacetate (
), exhibiting the highest inhibitory activity as estimated from 5.64 and 5.19 mg GALAE/g (galantamine equivalent/g), respectively. Compound
displayed the most potent tyrosinase inhibitory activity (113.24 mg KAE/g (mg kojic acid equivalent/g)). Regarding α-amylase and α-glucosidase inhibition, 3-
-β-d-xylopyranoside-(23
,24
)-16β,23;16α,24-diepoxycycloart-25(26)-en-3β,7β-diol (
) (0.55 mmol ACAE/g) and compound
(25.18 mmol ACAE/g) exerted the highest activities, respectively. In silico studies focused on compounds
,
, and
as inhibitors of tyrosinase revealed that compound
displayed a good ranking score (-7.069 kcal/mole) and also that the ΔG free-binding energy was the highest among the three selected compounds. From the ADMET/TOPKAT prediction, it can be concluded that compounds
and
displayed the best pharmacokinetic and pharmacodynamic behavior, with considerable activity in most of the examined assays.
The recent advances in 3‐D imaging of porous structures have generated a tremendous interest in the simulation of complex single and two‐phase flows. Lattice‐Boltzmann (LB) schemes present a powerful ...tool to solve the flow field directly from the binarized 3‐D images. However, as viscosity often plays an important role, the LB scheme should correctly treat viscosity effects. This is the case using a LB scheme with two relaxation times (TRT) unlike the broadly used, the single‐relaxation rate, BGK, where the velocity of the modeled fluid does not vary as the inverse of the viscosity applying the bounce‐back (no‐slip) boundary rule. The aim of this work is to apply the LB‐TRT approach to different types of porous media (straight channels, 2‐D model porous media, sandstone) to solve for the flow field and to evaluate the approach in terms of parameter dependence, error and convergence time on the basis of permeability. We show that the variation of permeability with the free relaxation parameter Λ of the TRT scheme depends on the heterogeneity of the sample and on the numerical resolution. The convergence time depends on the applied viscosity and the parameter standing for the speed of sound, thus the computation time can be reduced by choosing appropriate values of those parameters. Two approaches to calculate permeability (Darcy's law and viscous energy dissipation) are proposed and investigated. We recommend to use Darcy's law, as dependence on Λ is less important. Periodic (in the presence of a driving body force) and pressure boundary conditions are evaluated in terms of the results.
Key Points
Permeability K is confirmed to be viscosity independent using TRT LBM unlike BGK
K depends less on the numerical errors using Darcy's Law than Energy Dissipation
Computation time can be optimized by adjusting viscosity and sound speed
To perform a comparative analysis of the microstructure, porosity, mechanical properties, corrosion, and tarnish resistance of Co–Cr alloys prepared by casting and three different computer aided ...designed/computer aided manufacturing (CAD/CAM) techniques.
Four groups of metallic specimens were prepared, one each by conventional casting (CST), milling (MIL), selective laser melting (SLM), and milling soft metal (MSM). Ten samples were tested by X-rays, after which their microstructure and elemental composition were tested by scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDX) analysis. Martens hardness (HM) and elastic index (ηIT) were determined by instrumented indentation testing (IIT), while modulus of elasticity (E) was determined by three-point bending. Corrosion measurements were tested according to International Organization for Standardization (ISO) 10271. The electrolytes were analyzed by inductively coupled plasma atomic emission spectroscopy (ICP-AES). The results were analyzed by one-way ANOVA and Holm–Sidak’s multiple-comparison test (α=0.05).
The CST group illustrated internal flaws while all CAD/CAM group samples were found to be free of them. No statistically significant differences were identified among groups in their elemental composition. SLM showed the highest HM, followed by the MIL, CST, and MSM. Elastic index showed significant differences among all groups, with CST showing the lowest and SLM the highest values. SLM showed the highest elastic modulus values, followed by MSM, MIL, and CST. No significant differences were found in ionic release among groups. No surface deterioration after static and cyclic tarnish testing was determined.
The manufacturing procedure significantly affects the microstructure, porosity, and mechanical properties of Co–Cr alloys. In contrast, ionic release and tarnish resistance are independent of the manufacturing technique used.
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