Pennherbert4562

The recalcitrance exhibited by microbial biofilms to conventional disinfectants has motivated the development of new chemical strategies to control and eradicate biofilms. The activities of several small phenolic compounds and their trichloromethylsulfenyl ester derivatives were evaluated against planktonic cells and mature biofilms of Staphylococcus epidermidis and Pseudomonas aeruginosa. Some of the phenolic parent compounds are well-studied constituents of plant essential oils, for example, eugenol, menthol, carvacrol, and thymol. The potency of sulfenate ester derivatives was markedly and consistently increased toward both planktonic cells and biofilms. The mean fold difference between the parent and derivative minimum inhibitory concentration against planktonic cells was 44 for S. epidermidis and 16 for P. aeruginosa. The mean fold difference between the parent and derivative biofilm eradication concentration for 22 tested compounds against both S. epidermidis and P. aeruginosa was 3. This work demonstrates the possibilities of a new class of biofilm-targeting disinfectants deploying a sulfenate ester functional group to increase the antimicrobial potency toward microorganisms in biofilms. Copyright © 2020 American Chemical Society.In this paper, the adsorption properties of wheat straw (WS) and corn straw (CS) for Cr(VI) and Cr(III) in solution were studied. The effects of adsorption time, pH of the solution, temperature, and initial concentration of metal ions on adsorption capacity were investigated. The adsorption mechanism was discussed. The results showed that the adsorption isotherms of WS and CS for Cr(VI) and Cr(III) satisfied the Langmuir equation. By fitting the Langmuir equation, the saturated adsorption capacity of WS for Cr(VI) and Cr(III) can reach 125.6 and 68.9 mg g-1, and that of CS for Cr(VI) and Cr(III) can reach 87.4 and 62.3 mg g-1 , respectively. The adsorption kinetics conformed to the pseudo-second-order kinetic equation. The effect of temperature on the adsorption capacity was not significant. Physical diffusion and chemical adsorption coexist in the process of adsorption of metal ions by straws, and chemical adsorption is dominant, and the effect of physical diffusion on the chemical adsorption rate can be neglected. It can be seen from the experimental results that the treatment of chromium-containing wastewater by using cheap and easily available wheat straw and corn straw had a remarkable effect. The adsorbed straw could be completely desorbed and had excellent recyclability, indicating that the straws are ideal adsorbents. Copyright © 2020 American Chemical Society.Molybdenum disulfide (MoS2) is a promising layer-structured material for use in many applications due to its tunable structural and electronic properties in terms of its structural phases. Its performance including efficiency and durability is often dependent on its mechanical properties. To understand the effects of the structural phase on its mechanical properties, a comparative study on the mechanical properties of bulk 2H, 3R, 1T, and 1T' MoS2 was conducted using the first-principles density functional theory. Since considerable applications of MoS2 are developed through strain engineering, the impact of the external pressure on its mechanical properties was also considered. Our results suggest a strong relationship between the mechanical properties of MoS2 and the structural symmetry of its crystal. Accordingly, the impacts of the external pressure on the mechanical properties of MoS2 also greatly vary with respect to the structural phases. selleck inhibitor Among all of the considered phases, the 2H and 3R MoS2 have a larger bulk modulus, Young's modulus, shear modulus, and microhardness due to their higher stability. Conversely, 1T and 1T' MoS2 are less strong. As such, 1T and 1T' MoS2 can be a better candidate for strain engineering. Copyright © 2020 American Chemical Society.In yeast, the formation of Ure2 fibrils underlies the prion state [URE3], in which the yeast loses the ability to distinguish good nitrogen sources from bad ones. The Ure2 prion domain is both necessary and sufficient for the formation of amyloid fibrils. Understanding the structure of Ure2 fibrils is important for understanding the propagation not only of the [URE3] prion but also of other yeast prions whose prion domains share similar features, such as the enrichment of asparagine and glutamine residues. Here, we report a structural study of the amyloid fibrils formed by the Ure2 prion domain using site-directed spin labeling and electron paramagnetic resonance (EPR) spectroscopy. We completed a spin label scanning of all the residue positions between 2 and 80 of the Ure2 prion domain. The EPR data show that the Ure2 fibril core consists of residues 8-68 and adopts a parallel in-register β-sheet structure. Most of the residues show strong spin-exchange interactions, suggesting that there are only short turns and no long loops in the fibril core. Based on the strength of spin-exchange interactions, we determined the likely locations of the β-strands. EPR data also show that the C-terminal region of the Ure2 prion domain is more disordered than the N-terminal region. The roles of hydrophobic and charged residues are analyzed. Overall, the structure of Ure2 fibrils appears to involve a balance of stabilizing interactions, such as asparagine ladders, and destabilizing interactions, such as stacking of charged residues. Copyright © 2020 American Chemical Society.Radiation chemical modeling of redox reactions of biologically active compounds from plant materials showed that coumarins possess strong antiradical properties. Data confirming the radioprotective properties of these compounds were obtained. Antioxidant activity has been shown for specific medicinal plant extracts-Melilotus officinalis and Ledum palustre cormus. The radiation chemical transformations of coumarins revealed that an unsubstituted coumarin has greater radioprotective activity. Copyright © 2020 American Chemical Society.This study was focused on the geometries and properties of the structural isomers obtained from a random walk of methylpentynol-HN3 clusters. The theoretical aspects of hydrogen bonding effects on the discussed 1,3-dipolar cycloaddition (1,3-DC) reactions [between methylpentynol (a) as a dipolarophile and azide (b) as a 1,3-dipole] have shown regioselective output concepts. The dipolarophile methylpentynol (a) was applied for the treatment of insomnia. Both methylpentynol (a) and azide (b) can be H-bond acceptor and H-bond donor agents. Because of this trait of them, structures of H-bonding arrays (c-f) and methylpentynol-azide clusters (g-m) can be probable. In this work, regioselectivity of the 1,3-DC reaction [between methylpentynol (a) as a dipolarophile and azide (b) as a 1,3-dipole] was determined based on these structures (c-m) using density functional theory (DFT). The energy levels of the reactants (a and b) and the structures of H-bonding arrays (c-f), methylpentynol-azide clusters (g-m), transition states, and products (1 and 2) were studied, and also, the free energies of the reaction (Δr G and ΔG #, in kcal mol-1) and rate constants were determined using Eyring's equation (k).