Nonadiabatic chemical reaction dynamics for the photoisomerization reaction of 3,5-dimethylisoxazole the S electronic state.

Nonadiabatic molecular dynamics simulations were performed to explore the photoisomerization pathway from isoxazole (iso-OXA) to oxazole (OXA), considering four electronic states. The XMS-CASPT2 and SA4-CASSCF theories were employed to describe these electronic structures, which were caused by 12 electrons in 11 orbitals with the cc-pVDZ + sp diffuse basis set; the Gaussian s- and p-type diffuse functions were extracted from Dunning's aug-cc-pVDZ function. The potential energy and its gradient at each time step were computed on-the-fly at these levels in the time evolution of the classical trajectory.

Lenvatinib activates anti-tumor immunity by suppressing immunoinhibitory infiltrates in the tumor microenvironment of advanced hepatocellular carcinoma.

Background: Lenvatinib, a multiple receptor tyrosine kinase inhibitor, might exert antitumor effects via tumor immune modulation. However, changes in the tumor immune microenvironment induced by lenvatinib are poorly understood. We investigated the effect of lenvatinib on immune features in clinical samples from patients with hepatocellular carcinoma.

Case Report: Takotsubo Cardiomyopathy in Bickerstaff Brainstem Encephalitis Triggered by COVID-19.

Takotsubo cardiomyopathy (TCM) is a stress-induced cardiomyopathy triggered by critical illness including severe neurological disorders. However, an association between TCM and Bickerstaff brainstem encephalitis (BBE) has rarely been described. During the current coronavirus disease 2019 (COVID-19) pandemic, growing evidence indicates that COVID-19 often leads to various neurological disorders, but there are few reports of an association between COVID-19 and BBE.

Can Deep Learning-Based Volumetric Analysis Predict Oxygen Demand Increase in Patients with COVID-19 Pneumonia?

: This study aimed to investigate whether predictive indicators for the deterioration of respiratory status can be derived from the deep learning data analysis of initial chest computed tomography (CT) scans of patients with coronavirus disease 2019 (COVID-19). : Out of 117 CT scans of 75 patients with COVID-19 admitted to our hospital between April and June 2020, we retrospectively analyzed 79 CT scans that had a definite time of onset and were performed prior to any medication intervention. Patients were grouped according to the presence or absence of increased oxygen demand after CT scan.

Development of a microwave-discharge light-emitting diode (MDLED): a novel UV source for the UV-driven microwave-assisted TiO photocatalytic treatment of contaminated wastewaters.

This brief article reports on the fabrication of a prototype novel semiconductor digital device, a microwave-discharge light-emitting diode (MDLED), consisting of an LED and a Schottky barrier diode encapsulated in a quartz ampoule. Coating the surface of this ampoule with TiO yielded a new photocatalytic TiO unit (MDLED-TiO) for use in treating contaminated wastewaters. To the extent that this MDLED-TiO is driven only by microwave energy, there is no need for electric wires or electrical AC power.

Case report: Postoperative abdominal recurrence of pulmonary pleomorphic carcinoma showed a dramatic response to S-1 after pembrolizumab.

The patient was an 80-year-old woman with combined pulmonary fibrosis and emphysema. She was diagnosed with pulmonary pleomorphic carcinoma in the right upper lobe, which relapsed 18 months after the operation. Computed tomography showed a mass in contact with the posterior wall of the lower part of the stomach.

Late-onset pneumothorax in a COVID-19 patient treated with ventilation and ECMO: A case report and literature review.

Coronavirus disease 2019 (COVID-19) has become a major threat to public health since the outbreak in Wuhan in 2019. Chest computed tomography is recommended for COVID-19 cases for evaluation and follow up of pneumonia and related complication. We report the case of a 66-year-old man with underlying hypertension and a history of smoking 76 packs a year; he was frequently monitored by computed tomography for pulmonary changes during the period from early symptom onset to death.

Evaluation of the Usefulness of CO-RADS for Chest CT in Patients Suspected of Having COVID-19.

The purpose of this study was to use the Coronavirus Disease 2019 (COVID-19) Reporting and Data System (CO-RADS) to evaluate the chest computed tomography (CT) images of patients suspected of having COVID-19, and to investigate its diagnostic performance and interobserver agreement. The Dutch Radiological Society developed CO-RADS as a diagnostic indicator for assessing suspicion of lung involvement of COVID-19 on a scale of 1 (very low) to 5 (very high). We investigated retrospectively 154 adult patients with clinically suspected COVID-19, between April and June 2020, who underwent chest CT and reverse transcription-polymerase chain reaction (RT-PCR).

Efficient Anomaly Detection with Generative Adversarial Network for Breast Ultrasound Imaging.

We aimed to use generative adversarial network (GAN)-based anomaly detection to diagnose images of normal tissue, benign masses, or malignant masses on breast ultrasound. We retrospectively collected 531 normal breast ultrasound images from 69 patients. Data augmentation was performed and 6372 (531 × 12) images were available for training.

Virtual Interpolation Images of Tumor Development and Growth on Breast Ultrasound Image Synthesis With Deep Convolutional Generative Adversarial Networks.

Objectives: We sought to generate realistic synthetic breast ultrasound images and express virtual interpolation images of tumors using a deep convolutional generative adversarial network (DCGAN).

Methods: After retrospective selection of breast ultrasound images of 528 benign masses, 529 malignant masses, and 583 normal breasts, 20 synthesized images of each were generated by the DCGAN. Fifteen virtual interpolation images of tumors were generated by changing the value of the input vector.

Regioselective Functionalization of 9,9-Dimethyl-9-silafluorenes by Borylation, Bromination, and Nitration.

Despite the utility of 9-silafluorenes as functional materials and as building blocks, methods for efficient functionalization of their backbone are rare, probably because of the presence of easily cleavable C-Si bonds. Although controlling the regioselectivity of iridium-catalyzed direct borylation of C-H bonds is difficult, we found that bromination and nitration of 2-methoxy-9-silafluorene under mild conditions occurred predominantly at the electron-rich position. The resulting product having methoxy and bromo groups can be utilized as a building block for the synthesis of unsymmetrically substituted 9-silafluorene-containing π-conjugated molecules.

Transient Expression of WNT2 Promotes Somatic Cell Reprogramming by Inducing β-Catenin Nuclear Accumulation.

Treatment with several Wnt/β-catenin signaling pathway regulators can change the cellular reprogramming efficiency; however, the dynamics and role of endogenous Wnt/β-catenin signaling in reprogramming remain largely unanswered. Here we identify the upregulation of WNT2 and subsequent β-catenin nuclear accumulation as key events in reprogramming. Transient nuclear accumulation of β-catenin occurs early in MEF reprogramming.

Total Synthesis of (+)-Cytosporolide A via a Biomimetic Hetero-Diels-Alder Reaction.

The first total synthesis of (+)-cytosporolide A was achieved by a biomimetic hetero-Diels-Alder reaction of (-)-fuscoatrol A with o-quinone methide generated from (+)-CJ-12,373. The dienophile, highly oxygenated caryophyllene sesquiterpenoid (-)-fuscoatrol A, was synthesized from the synthetic intermediate in our previous total synthesis of (+)-pestalotiopsin A. The o-quinone methide precursor, isochroman carboxylic acid (+)-CJ-12,373, was synthesized through a Kolbe-Schmitt reaction and an oxa-Pictet-Spengler reaction.

Incorporation of cationic electron donor of Ni-pyridyltetrathiafulvalene with anionic electron acceptor of polyoxometalate.

A new salt-[Ni(II)(DMSO)(5)(TTFPy)](2)[α-SiW(12)O(40)] (1)-based on polyoxometalates was prepared by coordinating a cationic electron donor of pyridyltetrathiafulvalene (TTFPy) with Ni(II). Although the TTFPy molecule did not form a salt with the anionic α-[SiW(VI)(12)O(40)](4-) because of the weak charge-transfer (CT) interaction, the coordination of Ni with the pyridyl moiety permitted salt formation driven by electrostatic interaction, giving a single crystal of 1. Crystallographic analysis, UV-vis and IR spectroscopy and electrochemical characterization revealed that the fully oxidized α-[SiW(VI)(12)O(40)](4-) was crystallized with the neutral TTFPy moiety from the acetonitrile solution because of the low electron-withdrawing ability of α-[SiW(VI)(12)O(40)](4-), forming a brown-orange crystal.

Changes in esculeoside A content in different regions of the tomato fruit during maturation and heat processing.

We previously demonstrated that esculeogenin A, a new aglycone of the tomato sapogenol esculeoside A, inhibits both acyl coenzyme A:cholesterol acyl-transferase (ACAT)-1 and -2 and ameliorates the pathogenesis of atherosclerosis in apoE deficient mice. Although we believe that daily intake of esculeoside A from tomato products can play a beneficial role in preventing the pathogenesis of atherosclerosis, the compound is not being used for preventive medicine due to the lack of information on methods for quantitative analysis and the content and stability of the compound in tomato products. In the present study, we report the development of a high-performance liquid chromatography (HPLC) method using an instrument equipped with a refractive index (RI) detector for esculeoside A quantification.