A multi‐regional epidemic model for controlling the spread of Ebola: awareness,treatment, and travel‐blocking optimal control approaches

Ebola virus disease (EVD) can rapidly cause death to animals and people, for less than 1month. In addition, EVD can emerge in one region and spread to its neighbors in unprecedented durations. Such cases were reported in Guinea, Sierra Leone, and Liberia. Thus, by blocking free travelers, traders, and transporters, EVD has had also impacts on economies of those countries. In order to find effective strategies that aim to increase public knowledge about EVD and access to possible treatment while restricting movements of people coming from regions at high risk of infection, we analyze three different optimal control approaches associated with awareness campaigns, treatment, and travel‐blocking operations that health policy‐makers could follow in the war on EVD. Our study is based on the application of Pontryagin's maximum principle, in a multi‐regional epidemic model we devise here for controlling the spread of EVD. The model is in the form of multi‐differential systems that describe dynamics of susceptible, infected, and removed populations belonging to p different geographical domains with three control functions incorporated. The forward–backward sweep method with integrated progressive‐regressive Runge–Kutta fourth‐order schemes is followed for resolving the multi‐points boundary value problems obtained. Copyright © 2016 John Wiley & Sons, Ltd.     

Sulfone–Metal Exchange and Alkylation of Sulfonylnitriles

The first general sulfone–metal exchange is described. Treating substituted 2-pyridylsulfonylacetonitriles with either BuLi or Bu₃MgLi generates metalated nitriles that efficiently intercept a variety of electrophiles to afford quaternary nitriles. The 2-pyridylsulfone is critical for the sulfone–metal exchange because chelation anchors the organometallic proximal to the electrophilic, tetrasubstituted sulfone to override complex-induced deprotonation. Alkylating commercial 2-pyridinesulfonylacetonitrile with mild bases, either K₂CO₃ or DBU, and subsequent sulfone–metal exchange and alkylation rapidly assembles quaternary nitriles by three alkylations, only one of which requires an organometallic reagent.     

Influence of the Fe+2 Ions on the Dissolution Rate of Potassium Chloride

A fluidized bed crystallizer is employed to investigate dissolution rates of potassium chloride in the presence of Fe⁺² ions at 30 °C. With increasing concentrations of Fe⁺² ions, an initial decrease of the dissolution rates in the range between 0 and 10 ppm is followed by a gradual increase in the range between 10 and 50 ppm. The addition of Fe⁺² changes the pH level of the solution to a strongly acidic level and increases the streaming potential of the suspension. The acceleration of the dissolution rate is attributed to the adsorption of protons which increase the charge density of the particle and hence the thickness of the diffusion layer will consequently be decreased.     

Topotactic solid-state polymerization of 3-aminocrotonamide by radiation

Radiation-induced solid-state polymerization of 3-aminocrotonamide (3-amino-2-butenamide) was carried out at room temperature, in open air atmosphere and under vacuum condition. The polymer obtained was white powder, soluble in methanol, but insoluble in water. The nature of polymers were investigated by IR, UV, x-ray, DP-MS, and elemental analysis to elucidate the mechanism of the polymerization. The polymer was crystalline with melting point in the range of 245–255°C. The cell parameters and space group of monomer and polymers were determined from powder x-ray diffraction patterns. The similarity of crystal structures of monomer and polymer indicated a topotactic polymerization. It was shown by spectroscopic investigations and elemental analyses that the polymerization proceeds by condensation reaction with evolution of one mole ammonia per two combined moles of monomer through a free radical mechanism. © 1996 John Wiley & Sons, Inc.     

Antifungal Evaluation and Molecular Docking Studies of Olea europaea Leaf Extract,Thymus vulgaris and Boswellia carteri Essential Oil as Prospective Fungal Inhibitor Candidates

Background: The present study investigated the antifungal activity and mode of action of four Olea europaea leaf extracts, Thymus vulgaris essential oil (EO), and Boswellia carteri EO against Fusarium oxysporum. Methods: Fusarium oxysporum lactucae was detected with the internal transcribed spacer (ITS) region. The chemical compositions of chloroform and dichloromethane extracts of O. europaea leaves and T. vulgaris EO were analyzed using GC-MS analysis. In addition, a molecular docking analysis was used to identify the expected ligands of these extracts against eleven F. oxysporum proteins. Results: The nucleotide sequence of the F. oxysporum lactucae isolate was deposited in GenBank with Accession No. {"type":"entrez-nucleotide","attrs":{"text":"MT249304.1","term_id":"1824655600","term_text":"MT249304.1"}}MT249304.1. The T. vulgaris EO, chloroform, dichloromethane and ethanol efficiently inhibited the growth at concentrations of 75.5 and 37.75 mg/mL, whereas ethyl acetate, and B. carteri EO did not exhibit antifungal activity. The GC-MS analysis revealed that the major and most vital compounds of the T. vulgaris EO, chloroform, and dichloromethane were thymol, carvacrol, tetratriacontane, and palmitic acid. Moreover, molecular modeling revealed the activity of these compounds against F. oxysporum. Conclusions: Chloroform, dichloromethane and ethanol, olive leaf extract, and T. vulgaris EO showed a strong effect against F. oxysporum. Consequently, this represents an appropriate natural source of biological compounds for use in healthcare. In addition, homology modeling and docking analysis are the best analyses for clarifying the mechanisms of antifungal activity.     

Identification of Potent Natural Resource Small Molecule Inhibitor to Control Vibrio cholera by Targeting Its Outer Membrane Protein U: An In Silico Approach

Vibrio cholerae causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in V. cholerae and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic V. cholerae in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds—ZINC06494587, ZINC85510056, and ZINC95910434—that bind strongly to OmpU, with binding affinity values of −8.92, −8.12, and −8.78 kcal/mol, which were higher than the control ligand (−7.0 kcal/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.     

Rapid Measurement of Cellulose,Hemicellulose, and Lignin Content in Sargassum horneri by Near-Infrared Spectroscopy and Characteristic Variables Selection Methods

Near-infrared (NIR) spectroscopy and characteristic variables selection methods were used to develop a quick method for the determination of cellulose, hemicellulose, and lignin contents in Sargassum horneri. Calibration models for cellulose, hemicellulose, and lignin in Sargassum horneri were established using partial least square regression methods with full variables (full-PLSR). The PLSR calibration models were established by four characteristic variables selection methods, including interval partial least square (iPLS), competitive adaptive reweighted sampling (CARS), correlation coefficient (CC), and genetic algorithm (GA). The results showed that the performance of the four calibration models, namely iPLS-PLSR, CARS-PLSR, CC-PLSR, and GA-PLSR, was better than the full-PLSR calibration model. The iPLS method was best in the performance of the models. For iPLS-PLSR, the determination coefficient (R²), root mean square error (RMSE), and residual predictive deviation (RPD) of the prediction set were as follows: 0.8955, 0.8232%, and 3.0934 for cellulose, 0.8669, 0.4697%, and 2.7406 for hemicellulose, and 0.7307, 0.7533%, and 1.9272 for lignin, respectively. These findings indicate that the NIR calibration models can be used to predict cellulose, hemicellulose, and lignin contents in Sargassum horneri quickly and accurately.     

Electron distribution in 1-organo-1H-tetrazole-5-thiols. Crystal and molecular structure of 1-methyl-1H-tetrazole-5-thiol and its potassium (18-crown-6) salt

The crystal and molecular structures of both neutral and anionic 1-methyl-1H-tetrazole-5-thiol, as its potassium(18-crown-6) salt, are reported. In the solid state, the molecular thiotetrazole adopts a planar, dimeric arrangement, in which two neighboring molecules are hydrogen bridged. Each monomeric unit exhibits considerable π electron delocalization over the CN₂S fragment. The anionic form displays extensive, but not uniform, π electron delocalization within the ring, which also extends to the exocyclic carbon–sulfur bond, the structure being best described as a hybrid. The potassium cation is coordinated to the macrocyclic 18-crown-6 ether as expected, but it also interacts with the NCS fragment of the tetrazolethiolate ring.     

Plant-Based Titanium Dioxide Nanoparticles Trigger Biochemical and Proteome Modifications in Triticum aestivum L. under Biotic Stress of Puccinia striiformis

In this study, we evaluated bioinspired titanium dioxide nanoparticles (TiO₂ NPs) that elicited biochemical and proteome modifications in wheat plants under the biotic stress caused by Puccinia striiformis f. sp. tritici (Pst). Biosynthesis of TiO₂ NPs was confirmed using UV–Vis spectrophotometry, energy dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy. We found that the nanoparticles with crystalline nature were smaller than 100 nm. The results of FTIR analysis showed the presence of potential functional groups exhibiting O-H, N-H, C-C, and Ti-O stretching. The TiO₂ NPs of different concentrations (20, 40, 60, and 80 mg L⁻¹) were exogenously applied to wheat plants under the biotic stress caused by Pst, which is responsible for yellow stripe rust disease. The results of the assessment of disease incidence and percent disease index displayed time- and dose-dependent responses. The 40 mg L⁻¹ TiO₂ NPs were the most effective in decreasing disease severity. The bioinspired TiO₂ NPs were also evaluated for enzymatic (superoxide dismutase (SOD), peroxidase (POD), and catalase (CAT)), and nonenzymatic metabolites (total proline, phenolic, and flavonoid contents) in wheat plants under stripe rust stress. The 40 mg L⁻¹ TiO₂ NPs were effective in eliciting biochemical modifications to reduce biotic stress. We further evaluated the effects of TiO₂ NPs through gel- and label-free liquid chromatography-mass spectrometry (LC-MS) proteome analysis. We performed proteome analysis of infected wheat leaves and leaves treated with 40 mg L⁻¹ TiO₂ NPs under stripe rust stress. The functional classification of the proteins showed downregulation of proteins related to protein and carbohydrate metabolism, as well as of photosynthesis in plants under biotic stress. An upregulation of stress-related proteins was observed, including the defense mechanisms and primary metabolic pathways in plants treated with 40 mg L⁻¹ TiO₂ NPs under stress. The experimental results showed the potential of applying biogenic TiO₂ NPs to combat fungal diseases of wheat plants and provided insight into the protein expression of plants in response to biotic stress.