Notes

Awareness involving Hospital-at-Home Between Stakeholders: a new Meta-synthesis.
PNC were higher in HM II compared to HM 3 patients. We conclude that LVAD implantation is associated with platelet dysfunction and proinflammatory platelet-leukocyte binding. These changes are less pronounced in patients treated with the newer generation LVAD HM 3. Future research should identify device-specific LVAD features, which are associated with the least amount of platelet activation to further improve LVAD therapy.
Colleges in the United States are determining how to operate safely amid the coronavirus disease 2019 (COVID-19) pandemic.

To examine the clinical outcomes, cost, and cost-effectiveness of COVID-19 mitigation strategies on college campuses.

The Clinical and Economic Analysis of COVID-19 interventions (CEACOV) model, a dynamic microsimulation model, was used to examine alternative mitigation strategies. The CEACOV model tracks infections accrued by students and faculty, accounting for community transmissions.

Data from published literature were used to obtain parameters related to COVID-19 and contact-hours.

Undergraduate students and faculty at U.S. colleges.

One semester (105 days).

Modified societal.

COVID-19 mitigation strategies, including social distancing, masks, and routine laboratory screening.

Infections among students and faculty per 5000 students and per 1000 faculty, isolation days, tests, costs, cost per infection prevented, and cost per quality-adjusted life-year (QALY).

Amond prevent 96% of infections and require low-cost tests to be economically attractive.

National Institutes of Health.
National Institutes of Health.
The paucity of public health messages that directly address communities of color might contribute to racial and ethnic disparities in knowledge and behavior related to coronavirus disease 2019 (COVID-19).

To determine whether physician-delivered prevention messages affect knowledge and information-seeking behavior of Black and Latinx individuals and whether this differs according to the race/ethnicity of the physician and tailored content.

Randomized controlled trial. (Registration ClinicalTrials.gov, NCT04371419; American Economic Association RCT Registry, AEARCTR-0005789).

United States, 13 May 2020 to 26 May 2020.

14 267 self-identified Black or Latinx adults recruited via Lucid survey platform.

Participants viewed 3 video messages regarding COVID-19 that varied by physician race/ethnicity, acknowledgment of racism/inequality, and community perceptions of mask wearing.

Knowledge gaps (number of errors on 7 facts on COVID-19 symptoms and prevention) and information-seeking behavior (number of e Foundation; Massachusetts General Hospital; and National Institutes of Health, National Institute of Diabetes and Digestive and Kidney Diseases.
National Science Foundation; Massachusetts General Hospital; and National Institutes of Health, National Institute of Diabetes and Digestive and Kidney Diseases.An iodine-promoted divergent thiolation of unprotected anilines with thiols for the synthesis of sulfide anilines has been described. The combinational use of I2 and DMSO played an important role to realize this kind of transformation without the aid of a metal catalyst and strong oxidants. The reaction selectivity was well controlled to provide mono-, bis-, and trisubstituted diaryl sulfide derivatives. More importantly, iodination and sulfenylation can occur simultaneously to provide useful multifunctionalized iodoaniline products. This method afforded an efficient protocol for the construct C-S and C-I bonds from the C-H bond under mild reaction conditions.Swapping the substituents in positions 2 and 4 of the previously synthesized but yet undisclosed 5-cyano-4-(methylthio)-2-arylpyrimidin-6-ones 4, ring closure, and further optimization led to the identification of the potent antitubercular 2-thio-substituted quinazolinone 26. Structure-activity relationship (SAR) studies indicated a crucial role for both meta-nitro substituents for antitubercular activity, while the introduction of polar substituents on the quinazolinone core allowed reduction of bovine serum albumin (BSA) binding (63c, 63d). While most of the tested quinazolinones exhibited no cytotoxicity against MRC-5, the most potent compound 26 was found to be mutagenic via the Ames test. This analogue exhibited moderate inhibitory potency against Mycobacterium tuberculosis thymidylate kinase, the target of the 3-cyanopyridones that lies at the basis of the current analogues, indicating that the whole-cell antimycobacterial activity of the present S-substituted thioquinazolinones is likely due to modulation of alternative or additional targets. Diminished antimycobacterial activity was observed against mutants affected in cofactor F420 biosynthesis (fbiC), cofactor reduction (fgd), or deazaflavin-dependent nitroreductase activity (rv3547), indicating that reductive activation of the 3,5-dinitrobenzyl analogues is key to antimycobacterial activity.We carried out a theoretical, fully ab initio, investigation of the stable forms of the [H,C,N,O,O] pentatomic molecular system, whose isomers are involved in fundamental combustion and atmospheric processes and are of potential interest for astrophysics. By adopting the MP2 and CCSD(T) electronic structure methods, combined with extrapolations to the complete basis set (CBS) limit, we characterized 20 low-energy isomers, excluding weak van der Waals complexes. For these molecules, we determined a set of geometrical parameters, relative energies, anharmonic vibrational frequencies, IR intensities, and fragmentation/formation energies from various atomic and/or molecular fragments. We discuss the relevance of the present findings for the search of new molecular species in astrophysical and atmospheric media and give suggestions for their possible detection in laboratory experiments. The set of data provided by the present work should facilitate the identification of these species from their gas-phase and low-temperature solid matrix spectra, whenever measured.The solid-state properties of organic radicals depend on radical-radical interactions that are influenced by the superstructure of the crystalline phase. Here, we report the synthesis and characterization of a substituted tetracationic cyclophane, cyclobis(paraquat-p-1,4-dimethoxyphenylene), which associates in its bisradical dicationic redox state with the methyl viologen radical cation (MV•+) to give a 11 inclusion complex. The (super)structures of the reduced cyclophane and this 11 complex in the solid state deviate from the analogous (super)structures observed for the reduced state of cyclobis(paraquat-p-phenylene) and that of its trisradical tricationic complex. Titration experiments reveal that the methoxy substituents on the p-phenylene linkers do not influence binding of the cyclophane toward small neutral guests-such as dimethoxybenzene and tetrathiafulvalene-whereas binding of larger radical cationic guests such as MV•+ by the reduced cyclophane decreases 10-fold. X-ray diffraction analysis reveals that the solid-state superstructure of the 11 complex constitutes a discrete entity with weak intermolecular orbital overlap between neighboring complexes. Transient nutation EPR experiments and DFT calculations confirm that the complex has a doublet spin configuration in the ground state as a result of the strong orbital overlap, while the quartet-state spin configuration is higher in energy and inaccessible at ambient temperature. Superconducting quantum interference device (SQUID) measurements reveal that the trisradical tricationic complexes interact antiferromagnetically and form a one-dimensional Heisenberg antiferromagnetic chain along the a-axis of the crystal. These results offer insights into the design and synthesis of organic magnetic materials based on host-guest complexes.We present SYSMOIC, a program package for the calculation of the origin-independent current density induced at first order by an external magnetic field in planar and nonplanar molecular systems. Origin independence is obtained adopting the continuous transformation of the origin of the current density method, implemented at both density functional theory (DFT) and Hartree-Fock (HF) levels. selleck chemical Expansion coefficients for perturbed and unperturbed molecular orbitals, over basis sets containing up to m-type Gaussian functions, can be calculated by the package itself or obtained from a Gaussian calculation. A number of different functionalities presented so far in the literature that are connected to the induced current, such as current density maps for any orientation of the inducing magnetic field, net bond current strengths, stagnation graphs, magnetic shielding densities, vorticities, and anisotropies, are now made available all together in a single multiplatform package installation.While a variety of compounds containing planar tetracoordinated carbon (ptC), the so-called anti-van't Hoff/Le Bel carbon, are known experimentally, stable systems containing planar tetracoordinated silicon (ptSi) are barely known. As part of our studies on the application of stereoelectronically well-defined transition-metal fragments to stabilize silicon in unprecedented bonding modes, we report herein the synthesis and full characterization of a series of thermally stable complexes of the general formula [Tp'(CO)2MSiC(R1)C(R2)M(CO)2Tp'] (M = Mo, W; R1 = R2 = Me or R1 = H, R2 = SiMe3, Ph; Tp' = κ3-N,N',N″-hydridotris(3,5-dimethylpyrazolyl)borate), which incorporate a ptSi atom in addition to two ptC atoms. The complexes were obtained by reacting the metallasilylidyne complexes [Tp'(CO)2M≡Si-M(CO)2(PMe3)Tp'] with alkynes R1C≡CR2 and were comprehensively analyzed by experimental studies and quantum chemical calculations. The analyses revealed that the ptSi atom is embedded in a tricyclic trapezoidal core featuring one internal SiC2 and two outer M-Si-C three-membered rings, which are fused via two Si-C bonds. The structural peculiarities evoked by the presence of an anti-van't Hoff/Le Bel ptSi center, such as the short M-Si bonds, a nearly linear M-Si-M spine, long M-C bonds, and the presence of two planar tetracoordinated carbon atoms were elucidated by a detailed analysis of the electronic structure, suggesting that one factor for the stabilization of the ptSi geometry is the aromaticity of the central SiC2 ring having two delocalized π electrons. Remarkably, the results further indicate the existence of both anti-van't Hoff/Le Bel carbon and silicon centers next to each other in the isolated complexes.Drug-induced liver injury (DILI) is a crucial factor in determining the qualification of potential drugs. However, the DILI property is excessively difficult to obtain due to the complex testing process. Consequently, an in silico screening in the early stage of drug discovery would help to reduce the total development cost by filtering those drug candidates with a high risk to cause DILI. To serve the screening goal, we apply several computational techniques to predict the DILI property, including traditional machine learning methods and graph-based deep learning techniques. While deep learning models require large training data to tune huge model parameters, the DILI data set only contains a few hundred annotated molecules. To alleviate the data scarcity problem, we propose a property augmentation strategy to include massive training data with other property information. Extensive experiments demonstrate that our proposed method significantly outperforms all existing baselines on the DILI data set by obtaining a 81.
Read More: https://www.selleckchem.com/products/pyr-41.html