Effects of protein properties on adsorption and transport in polymer‐grafted ion exchangers: A multiscale modeling study

We use multiscale modeling to study how the molecular properties of a protein affect its adsorption and transport in ion exchange chromatography matrices with either open pores or charged polymers grafted into the pore structure. Coarse‐grained molecular dynamics (MD) simulations of lysozyme, bovine serum albumin, and immunoglobulin show that higher protein net charge leads to greater partitioning into the polymer‐grafted pore space but slower diffusion there due to favorable electrostatic interactions, while larger size decreases both pore space partitioning and diffusion due to steric effects of the polymers. Mass transfer simulations based on the MD results show that the polymer‐grafted systems can enhance the adsorption kinetics if pore space partitioning and diffusion are both sufficiently high. The simulations illustrate that to achieve fast adsorption kinetics, there is a tradeoff between favorable binding and rapid diffusion which largely depends on the charge and size of the protein. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4564–4575, 2017     

Design,Synthesis, and Evaluation of WC5 Analogues as Inhibitors of Human Cytomegalovirus Immediate‐Early 2 Protein,a Promising Target for Anti‐HCMV Treatment

Although human cytomegalovirus (HCMV) infection is mostly asymptomatic for immunocompetent individuals, it remains a serious threat for those who are immunocompromised, in whom it is associated with various clinical manifestations. The therapeutic utility of the few available anti‐HCMV drugs is limited by several drawbacks, including cross‐resistance due to their common mechanism of action, i.e., inhibition of viral DNA polymerase. Therefore, compounds that target other essential viral events could overcome this problem. One example of this is the 6‐aminoquinolone WC5 , which acts by directly blocking the transactivation of essential viral Early genes by the Immediate‐Early 2 (IE2) protein. In this study, the quinolone scaffold of the lead compound WC5 was investigated in depth, defining more suitable substituents for each of the scaffold positions explored and identifying novel, potent and nontoxic compounds. Some compounds showed potent anti‐HCMV activity by interfering with IE2‐dependent viral E gene expression. Among them, naphthyridone 1 was also endowed with potent anti‐HIV activity in latently infected cells. Their antiviral profile along with their innovative mechanism of action make these anti‐HCMV quinolones a very promising class of compounds to be exploited for more effective antiviral therapeutic treatment.     

Gas Sensing Behavior of Mesoporous SiOC Glasses

In this study, for the first time, we report the gas sensing behavior of aerogel‐derived silicon oxycarbide (SiOC) glasses. The SiOC glass pyrolyzed at 1400°C has specific surface area of 150 m²/g with pore size in the 2–20 nm range. SiOC sensor shows good response to 5 ppm NO₂ at 300°C. NO₂ response completely disappears at 400°C, and from this temperature SiOC sensor starts respond to H₂. The optimum sensitivity for H₂ is obtained at 500°C. SiOC sensor is very selective; it is not sensitive to other gases such as acetone vapor or CO, even at high concentrations.     

Synthesis of Indole Derivatives from 2-Alkynylanilines by Means of Gold Catalysis

The peculiar features of gold(III) and gold(I) species include exceptional carbophilicity and, at the same time, lone pair affinity. Such a combination offers many advantages for the development of more sustainable approaches to the synthesis of indole derivatives from readily available 2-alkynylanilines. This mini-review critically summarizes the literature reports in this field, with the aim to encourage further research activities in this promising area.     

Non-Covalent Synthesis of Metal Oxide Nanoparticle–Heparin Hybrid Systems: A New Approach to Bioactive Nanoparticles

Heparin has been conjugated to Fe₃O₄, Co₃O₄, and NiO nanoparticles (NPs) through electrostatic interactions, producing colloidal suspensions of hybrid metal oxide heparin NPs that are stable in water. Negative zeta potentials and retention of heparin’s ability to capture toluidine blue indicate that heparin’s negative charges are exposed on the surface of the coated NPs. IR results confirmed the formation of nanohybrids as did NMR experiments, which were also interpreted on the basis of toluidine blue tests. Transmission electron microscopy results revealed that the heparin coating does not modify the shape or dimension of the NPs. Dynamic light scattering and negative zeta potential measurements confirmed that heparin surface functionalisation is an effective strategy to prevent NP aggregation.     

Structure–property relationships in BaTiO3–BiFeO3–BiYbO3 ceramics

Ba_1?xBi_xTi_1?xYb_x/2Fe_x/2O₃ ceramics were fabricated by the solid state reaction method. X-ray diffraction analyses show 0 ≤ x ≤ 0.04 ceramics to have an average crystal structure described by the non-centrosymmetric tetragonal P4 mm space group, whereas x ≥ 0.08 ceramics are consistent with a centrosymmetric cubic perovskite (space group Pm-3 m). Coexistence of both tetragonal and cubic symmetries is observed for x = 0.06. Raman spectroscopy analysis corroborate a change in average structure with increasing x, but also show the local crystal symmetry for x ≥ 0.08 ceramics to deviate from the idealized cubic perovskite structure. Dielectric data show a ferroelectric-to-relaxor crossover, which occurs in conjunction with the change in both the average and local crystal symmetry as indicated by X-ray and Raman data. For x ≥ 0.08, ceramics exhibit relaxor behavior, which is also accompanied by a shift of the permittivity maxima towards higher temperatures with increasing x.     

Direct Regio‐, Diastereo‐, and Enantioselective Vinylogous Michael Addition of Prochiral 3‐Alkylideneoxindoles to Nitroolefins

3‐Alkylidene‐2‐oxindoles represent a simple, yet enabling subfamily of indole alkaloids, and their ability to react as electron‐poor acceptors has largely been investigated. In contrast, their utility as pronucleophilic synthons remains elusive. In this context, the present article describes the successful execution of the direct, organocatalytic asymmetric Michael addition of prochiral 3‐alkylideneoxindoles to nitroolefins. A variety of γ‐substituted alkylideneoxindoles carrying two stereocenters at both the γ‐ and δ‐carbon sites was assembled with excellent stereoselectivity and without olefin isomerization or stereochemical ablation.     

Immiscible PHB/PBS and PHB/PBSA blends: morphology,phase composition and modelling of elastic modulus

This paper reports the thermal, morphological and mechanical properties of environmentally friendly poly(3-hydroxybutyrate) (PHB)/poly(butylene succinate) (PBS) and PHB/poly[(butylene succinate)-co-(butylene adipate)] (PBSA) blends, prepared by melt mixing. The blends are known to be immiscible, as also confirmed by the thermodynamic analysis here presented. A detailed quantification of the crystalline and amorphous fractions was performed, in order to interpret the mechanical properties of the blends. As expected, the ductility increased with increasing PBS or PBSA amount, but in parallel the decrease in the elastic modulus appeared limited. Surprisingly, the elastic modulus was found properly described by the rule of mixtures in the whole composition range, thus attesting mechanical compatibility between the two blend components. This unusual behavior has been explained as due to co-continuous morphology, present in a wide composition range, but also at the same time as the result of shrinkage occurring during sequential crystallization of the two components, which can lead to physical adhesion between matrix and dispersed phase. For the first time, the elastic moduli of the crystalline and mobile amorphous fractions of PBS and PBSA and of the mobile amorphous fraction of PHB at ambient temperature have been estimated through a mechanical modelling approach. © 2021 The Authors. Polymer International published by John Wiley & Sons Ltd on behalf of Society of Industrial Chemistry.     

Fluidized state gelation of ceramic microspheres: Feasibility study of a continuous process and analysis of the chemical dehydration phenomena

A continuous gelation process for producing aluminum and zirconium hydroxide microparticles was conceived and tested in a lab‐scale apparatus. Fluidized state was devised as an appropriate hydrodynamic configuration to maintain the reacting sol microdrops suspended: stable non‐coalescing spherical gel particles in a size range quite below 100 μm were produced via gelation. The microspheres produced by a subsequent calcination step showed a diameter ranging between 2 μm and 20 μm. This powder, without further size classification, was an optimal product to manufacture test specimens by sintering. Measurements on the mechanical properties, such as toughness, flexural strength and hardness, classified the test bars as a very promising ceramic material. In order to enlighten the chemical drying phenomenon and devise the main governing mechanisms acting in the gelation reaction, an extremely simplified experimental system was set. A single drop of sol was deposited into a given amount of the dehydrating liquid medium and observed by an optical microscope; image analysis permitted us to identify the gel formation, the size reduction kinetics, as well as secondary phenomena.