Miracle-dz/UniFAR-FTUs huggingface dataset:
Clinically important drug–drug interactions in patients admitted to hospital with COVID-19: drug pairs, risk factors, and management

Abstract Objectives Coronavirus disease 2019 (COVID-19) is an emerging viral infection without any approved treatment. Investigational therapies for COVID-19 may cause clinically important drug–drug interactions (DDIs). We aimed to study potential DDIs (pDDIs) and their risk factors in COVID-19 patients admitted to the hospital. Methods We conducted a cross-sectional study in a tertiary respiratory hospital dedicated to COVID-19 patients. The Lexi-Interact database was used to investigate clinically important pDDIs. The database output including interacting drug pairs, risk rating, reliability rating, mechanism, and management was evaluated. Associations between the occurrence of pDDIs and probable risk factors were assessed by logistic regression analysis. Results Medical charts of 227 patients were reviewed. About 38% of the patients had at least one clinically important pDDI. More than half of the interactions were between protease inhibitors (lopinavir/ritonavir) and regularly prescribed medications for the management of comorbidities or COVID-19 symptoms (e.g., atorvastatin, alprazolam, salmeterol, and tamsulosin). Ischemic heart disease, chronic respiratory diseases, and ICU admission were significantly associated with the occurrence of pDDIs. Conclusions We recommend considering the risk factors for the emergence of clinically important DDIs in the pharmacotherapy of COVID-19 patients. Using an alternative medication or dose adjustments may be required in high-risk patients.
Maximum Joint Probability With Multiple Representations for Clustering

Classical generative models in unsupervised learning intend to maximize <inline-formula> <tex-math notation="LaTeX">$p(X)$ </tex-math></inline-formula>. In practice, samples may have multiple representations caused by various transformations, measurements, and so on. Therefore, it is crucial to integrate information from different representations, and lots of models have been developed. However, most of them fail to incorporate the prior information about data distribution <inline-formula> <tex-math notation="LaTeX">$p(X)$ </tex-math></inline-formula> to distinguish representations. In this article, we propose a novel clustering framework that attempts to maximize the joint probability of data and parameters. Under this framework, the prior distribution can be employed to measure the rationality of diverse representations. <inline-formula> <tex-math notation="LaTeX">$K$ </tex-math></inline-formula>-means is a special case of the proposed framework. Meanwhile, a specific clustering model considering both multiple kernels and multiple views is derived to verify the validity of the designed framework and model.
Brownian dynamics simulation of protofilament relaxation during rapid freezing

Electron cryo-microscopy (Cryo-EM) is a powerful method for visualizing biological objects with up to near-angstrom resolution. Instead of chemical fixation, the method relies on very rapid freezing to immobilize the sample. Under these conditions, crystalline ice does not have time to form and distort structure. For many practical applications, the rate of cooling is fast enough to consider sample immobilization instantaneous, but in some cases, a more rigorous analysis of structure relaxation during freezing could be essential. This difficult yet important problem has been significantly under-reported in the literature, despite spectacular recent developments in Cryo-EM. Here we use Brownian dynamics modeling to examine theoretically the possible effects of cryo-immobilization on the apparent shapes of biological polymers. The main focus of our study is on tubulin protofilaments. These structures are integral parts of microtubules, which in turn are key elements of the cellular skeleton, essential for intracellular transport, maintenance of cell shape, cell division and migration. We theoretically examine the extent of protofilament relaxation within the freezing time as a function of the cooling rate, the filament’s flexural rigidity, and the effect of cooling on water’s viscosity. Our modeling suggests that practically achievable cooling rates are not rapid enough to capture tubulin protofilaments in conformations that are incompletely relaxed, suggesting that structures seen by cryo-EM are good approximations to physiological shapes. This prediction is confirmed by our analysis of curvatures of tubulin protofilaments, using samples, prepared and visualized with a variety of methods. We find, however, that cryofixation may capture incompletely relaxed shapes of more flexible polymers, and it may affect Cryo-EM-based measurements of their persistence lengths. This analysis will be valuable for understanding of structures of different types of biopolymers, observed with Cryo-EM.
The Impact of Patient Age ≥80 Years on Postoperative Outcomes and Treatment Costs Following Pancreatic Surgery

As life expectancy is increasing, elderly patients are evaluated more frequently for resection of benign or malignant pancreatic lesions. However, the impact of age on postoperative morbidity, mortality, and treatment costs in octogenarian patients (≥80 years) undergoing major pancreatic surgery needs further investigation. The clinicopathological data of patients who underwent pancreatic surgery between January 2015 and March 2019 in a major hepatopancreatobiliary center in Switzerland were assessed. Postoperative outcomes and hospital costs of octogenarians and younger patients were compared in univariate and multivariate regression analysis. During the study period, 346 patients underwent pancreatic resection. Pancreatoduodenectomy, distal pancreatectomy, total pancreatectomy, and other procedures were performed in 54%, 20%, 13%, and 13% of patients, respectively. The major postoperative morbidity rate and postoperative mortality rate were 25% and 3.5%, respectively. A total of 39 patients (11%) were ≥80 years old, and 307 patients were <80 years old. The majority of octogenarians suffered from ductal adenocarcinoma, whereas among younger patients, other indications for a pancreatic resection were predominant (ductal adenocarcinoma 64% vs. 41%, p = 0.006). Age ≥80 was associated with more frequent postoperative medical (pulmonary, cardiovascular) and surgical (high-grade pancreatic fistula, postoperative hemorrhage) complications. Postoperative mortality was significantly higher in octogenarians (15.4% vs. 2%, p < 0.0001). This finding may be explained by the higher rate of type C pancreatic fistula (13% vs. 5%), resulting more frequently in postoperative hemorrhage (18% vs. 5%, p = 0.002) among patients ≥80 years old. In the multivariate logistic regression analysis, patient age ≥80 years predicted postoperative mortality independently of the tumor entity and surgical technique (p = 0.013, OR 6.71, 95% CI [1.5–30.3]). Increased major postoperative morbidity was responsible for lower cost recovery in octogenarians (94% vs. 102%, p = 0.046). In conclusion, patient age ≥80 years is associated with increased postoperative medical and surgical morbidity after major pancreatic surgery leading to lower cost recovery and a lower chance for successful resuscitation in patients requiring revisional surgery for postoperative hemorrhage and/or pancreatic fistula. In octogenarian patients suffering from pancreatic tumors, careful selection, and thorough prehabilitation is crucial to achieve the best postoperative and long-term oncologic outcomes.
Occupational Exposure to Electromagnetic Fields and Health Surveillance according to the European Directive 2013/35/EU

In the European Union, health surveillance (HS) of electromagnetic fields (EMF)-exposed workers is mandatory according to the Directive 2013/35/EU, aimed at the prevention of known direct biophysical effects and indirect EMF’s effects. Long-term effects are not addressed in the Directive as the evidence of a causal relationship is considered inadequate. Objectives of HS are the prevention or early detection of EMF adverse effects, but scant evidence is hitherto available on the specific procedures. A first issue is that no specific laboratory tests or medical investigations have been demonstrated as useful for exposure monitoring and/or prevention of the effects. Another problem is the existence of workers at particular risk (WPR), i.e., subjects with specific conditions inducing an increased susceptibility to the EMF-related risk (e.g., workers with active medical devices or other conditions); exposures within the occupational exposure limit values (ELVs) are usually adequately protective against EMF’s effects, but lower exposures can possibly induce a health risk in WPR. Consequently, the HS of EMF-exposed workers according to the EU Directive should be aimed at the early detection and monitoring of the recognized adverse effects, as well as an early identification of WPR for the adoption of adequate preventive measures.
Does Employee Care Trigger Innovation Under a Healthy and Safe Working Environment? Evidence from the Pharmaceutical Industry in China

Sustainability of the workforce becomes a crucial issue, of which responsible care for employees can increase job satisfaction and human capital that impact corporate ability to absorb and generate new knowledge. Firms are obligated to provide a healthy and safe working environment for their employees, but it may in turn hinder innovation due to rigid and structured institutional regulations. Drawing on data of 308 China’s pharmaceutical firms from 2010 to 2017, we investigated whether employee care can trigger innovation under corporate adoption of the occupational health and safety management system (OHSMS). Our results suggest that both employee care and OHSMS adoption have a positive impact on innovation. Moreover, the positive relationship between employee care and innovation was more pronounced in firms that had adopted the OHSMS certification. These findings are valuable to policymakers and corporate managers in emerging economies through corroborating the important role of workforce sustainability in facilitating firm innovation.
Interaction of metal ions and amino acids - Possible mechanisms for the adsorption of amino acids on homoionic smectite clays

A semiempirical molecular orbital method is used to characterize the binding of amino acids to hexahydrated Cu(2+) and Ni(2+), a process presumed to occur when they are adsorbed in the interlamellar space of homoionic smectite clays. Five alpha-amino acids, beta-alanine, and gamma-aminobutyric acid were used to investigate the metal ion and amino acid specificity in binding. It was assumed that the alpha, beta, and gamma-amino acids would bind as bidentate anionic ligands, forming either 1:1 or 1:2 six-coordinated five, six, and seven-membered-ring chelate complexes, respectively. Energies of complex formation, optimized geometries, and electron and spin distribution were determined; and steric constraints of binding of the amino acids to the ion-exchanged cations in the interlamellar spacing of a clay were examined. Results indicate that hexahydrated Cu(2+) forms more stable complexes than hexahydrated Ni(2+) with all the amino acids studied. However, among these amino acids, complex formation does not favor the adsorption of the biological subset. Calculated energetics of complex formation and steric constraints are shown to predict that 1:1 rather than 1:2 metal-amino acid complexes are generally favored in the clay.
The Relationship Between In Vitro Drug Dissolution and In Vivo Absorption

Summary. The rate at which a drug enters the bloodstream is an important characteristic of any drug product because it may have a marked influence on the biological response elicited by the drug. Before entering the bloodstream a solid dosage form (tablet or capsule) must first dissolve and then the drug in solution is absorbed into the blood. Drugs whose rate of absorption is much faster than the dissolution rate are said to be dissolution limited because the rate of entry of the drug into the blood is limited by the dissolution process rather than the absorption process. Such drugs are of great interest in the pharmaceutical industry because the rate of dissolution is amenable to control by means of the formulation. In the case of dissolution-limited drugs there may be a relationship between the absorption in human subjects (in vivo) and the dissolution under laboratory conditions (in vitro). The current methodology used to establish such a relationship (known as a level A in vivo-in vitro correlation) has several deficiencies from a statistical viewpoint. This level A in vivo-in vitro correlation corresponds to the coincidence of the mean in vivo-in vitro dissolution profiles which can be tested by using standard statistical procedures for the analysis of such repeated measures data. Two such approaches are considered, i.e. Hotelling's T2-test and mixed effects modelling. These methods are compared with the current methodology by means of a simulation experiment used to generate the operating characteristic curves.
A New Partially Reduced Graphene Oxide Nanosheet/Polyaniline Nanowafer Hybrid as Supercapacitor Electrode Material

A special partially reduced graphene oxide nanosheet/polyaniline nanowafer (GNS/PANI) hybrid for supercapacitor electrode material was fabricated by an in situ polymerization method. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) results revealed that PANI nanowafers (50 nm) homogeneously grew onto the surfaces of GNSs as spacers to keep the neighboring sheets separate. The electrochemical performance was analyzed by cyclic voltammetry (CV), galvanostatic charge/discharge, and electrochemical impedance spectrometry (EIS). The composite exhibited a maximum specific capacitance of 329.5 F/g and excellent cycle life, indicating a positive synergistic effect of GNS and PANI for the improvement of electrochemical performance. Our investigation highlighted the importance of anchoring of small PANI nanowafers on graphene sheets for maximum utilization of electrochemically active PANI and graphene in supercapacitors, presenting a promising application of GNS/PANI composites as elect.
Peculiar kinetics of the complex formation in the iron(III)–sulfate system

The results of comprehensive equilibrium and kinetic studies of the iron(III)–sulfate system in aqueous solutions at I = 1.0 M (NaClO4), in the concentration ranges of T = 0.15–0.3 mM, and at pH 0.7–2.5 are presented. The iron(III)–containing species detected are FeOH2+ (=FeH−1), (FeOH) (=Fe2H−2), FeSO, and Fe(SO4) with formation constants of log β = −2.84, log β = −2.88, log β = 2.32, and log β = 3.83. The formation rate constants of the stepwise formation of the sulfate complexes are k1a = 4.4 × 103 M−1 s−1 for the step and k2 = 1.1 × 103 M−1 s−1 for the step. The mono-sulfate complex is also formed in the reaction with the k1b = 2.7 × 105 M−1 s−1 rate constant. The most surprising result is, however, that the 2 FeSO⇌ Fe3+ + Fe(SO4) equilibrium is established well before the system as a whole reaches its equilibrium state, and the main path of the formation of Fe(SO4) is the above fast (on the stopped flow scale) equilibrium process. The use and advantages of our recently elaborated programs for the evaluation of equilibrium and kinetic experiments are briefly outlined. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 114–124, 2008
Hydrothermal Synthesis of EDTA-capped Brain-like SnO 2 Nanoparticles

Brain-like morphology of EDTA assisted SnO2 nanoparticles have been synthesized by facile hydrothermal process. The XRD analysis shows that well crystallized tetragonal rutile SnO2 can be obtained and the crystal size was 7.5 nm for the sample calcined at 400oC for 2h. Brain-like morphology of the prepared SnO2 nanoparticles was observed in the SEM studies. We believe these brain-like SnO2 nanostructures will offer new opportunities for the development of nanoscale electronics, optics and gas sensing applications. The significant optical properties of this material may be very interesting for further application on catalyst and chemical sensors.
Bonded-phase photopolymerized sol-gel monoliths for reversed phase capillary electrochromatography

A porous chemically modified photopolymerized sol-gel (PSG) monolith enhanced the capillary electrochromatographic separations of two test mixtures, one containing eight alkyl phenyl ketones and the other containing thiourea and three polyaromatic hydrocarbons. Derivatization of the PSG surface with silane coupling reagents resulted in bonded phases of pentafluorophenylpropyldimethyl, pentafluorophenyl, 3,3,3-trifluoropropyl, n-octadimethyl, perfluorohexyl, and aminopropyl. The fabrication of the bonded-phase PSG column is easy to do with the silanization reaction proceeding at room temperature for not longer than 60 minutes. The hydrophobicity of the PSG was altered without degrading its chromatographic performance. The bonded-phase PSG monoliths have higher stability at pH values below 4 as compared to the parent (underivatized) PSG. Separations of different mixtures containing nucleosides, positively charged peptides, and taxol derivatives illustrate the potential of bonded-phase PSG columns for the analyses of biologically and pharmaceutically important compounds. We report column efficiencies of up to 180 000 plates/meter and retention factors as large as 28.6 for decanophenone.
Comparative study of base damage induced by gamma radiation and Fenton reaction in isolated DNA

Both γ-irradiation and Fenton reaction generate oxidising species that damage isolated DNA. The comparison of the distribution of oxidised bases suggested that the Fenton reaction produces hydroxyl radicals like ionizing radiation. However, the former process was also found to generate a reducing species that increased the yield of formamidopyrimidine derivatives at the expense of the 8-oxo compounds of purine bases. Another peculiarity of the Fenton reaction was its ability to induce the formation, though in very low yield, of the malonaldehyde-2′-deoxyguanosine adduct in DNA, likely via the formation of base propenals upon degradation of the 2-deoxyribose unit.
Assessment of a UV Excited Fluorescent Dye Technique for Estimating Solute Dispersion in Porous Media

Dyes are important tracers to investigate subsurface water movement and solute transport processes. Laboratory tracer experiments with a fluorescent dye, Brilliant Sulfaflavine, are carried out in a two-dimensional water flow tank uniformly packed with glass beads over a wide range of steady state water flow rates. Under ultraviolet (UV) illumination conditions the fluorescent dye emits visible light and is imaged by a digital camera. An imaging processing technique based on UV excited spatial distributions of the fluorescent dye tracer allows to link with a spatial moment approach to identify the longitudinal and transverse microdispersivities. The experimental results show that the mean values of longitudinal and transverse microdispersivities range from 0.095 cm to 0.40 cm and from 0.027 cm to 0.061 cm, respectively. Laboratory study is extended by a random walk particle tracking approach to reconstruct the estimated microdispersivity transitions, demonstrating a good agreement between the experimental and numerical results in homogeneous porous formations of concern. The methodology applied herein represents a potentially valuable tool in the assessment of microdispersion phenomena in porous media.
Antisemitic conspiracy fantasy in the age of digital media: Three ‘conspiracy theorists’ and their YouTube audiences

Conspiracy fantasy or – to use the more common but less accurately descriptive term – ‘conspiracy theory’ is an enduring genre of discourse historically associated with authoritarian political movements. This article presents a literature review of research on conspiracy fantasy as well as two empirical studies of YouTube videos by three leading conspiracy fantasists. Two of these fantasists have been linked to the far right, while one maintains connections to figures on the far right and the far left. The first study employs content analysis of the 10 most popular videos uploaded by each of the three, and the second employs corpus analysis of keywords in comments posted on all videos uploaded by the three fantasists. Jewish-related entities such as Israel, Zionists and the Rothschild family are found to be among the entities most frequently accused of conspiracy in the videos. Conspiracy accusations against other Western nations (especially the United States and the United Kingdom), as well as their leaders and their media, were also common. Jewish-related lexical items such as ‘Zionist’, ‘Zionists’, ‘Rothschild’ and ‘Jews’ are found to be mentioned with disproportionate frequency in user comments. These findings would appear to reflect the conspiracy fantasy genre’s continuing proximity to its roots in the European antisemitic tradition and add weight to existing findings suggesting that the active YouTube audience responds to latently antisemitic content with more explicitly antisemitic comments.
Electrochemical and spectroscopic investigation of neutral, oxidized and reduced double-decker lutetium(III) phthalocyanines

The double-decker lutetium(III) phthalocyanine [(C6H13S)8Pc]2Lu was investigated by electrochemical and spectroelectrochemical methods and comparisons made to previously investigated [(C12H25S)4Pc]2Lu and (Pc)2Lu under the some experimental conditions. All three compounds undergo a single reversible one-electron oxidation and up to four reversible one-electron reductions in CH2Cl2 containing 0.1 M tetra-n-butylammonium perchlorate (TBAP). The octa- and tetra substituted phthalocyanine derivatives exhibit one oxidation and three or four reductions in solution while five reductions can be detected for the two compounds in a gel-like cast film membrane of tetraoctylphosphonium bromide (4C8P+Br−) at a basal plane pyrolytic graphite electrode which was immersed in aqueous 0.5 M KCl. The half-wave potentials of these SR substituted complexes in CH2Cl2 are negatively shifted by 210-490 mV from E1/2 values for the same compounds in the aqueous 4C8P+Br− matrix and five reductions of these compounds are observed un.
Compiling data-parallel Datalog

Datalog allows intuitive declarative specification of logical inference tasks while enjoying efficient implementation via state-of-the-art engines such as LogicBlox and Soufflé. These engines enable high-performance implementation of complex logical tasks including graph mining, program analysis, and business analytics. However, all efficient modern Datalog solvers make use of shared memory, and present inherent challenges scalability. In this paper, we leverage recent insights in parallel relational algebra and present a methodology for constructing data-parallel deductive databases. Our approach leverages recent developments in parallelizing relational algebra to create an efficient data-parallel semantics for Datalog. Based on our methodology, we have implemented the first MPI-based data-parallel Datalog solver. Our experiments demonstrate comparable performance and improved single-node scalability versus Soufflé, a state-of-art solver.