Ultrastructural Damages to H1N1 Influenza Virus Caused by Vapor Essential Oils

Influenza viruses are transmitted from human to human via airborne droplets and can be transferred through contaminated environmental surfaces. Some works have demonstrated the efficacy of essential oils (EOs) as antimicrobial and antiviral agents, but most of them examined the liquid phases, which are generally toxic for oral applications. In our study, we describe the antiviral activity of Citrus bergamia, Melaleuca alternifolia, Illicium verum and Eucalyptus globulus vapor EOs against influenza virus type A. In the vapor phase, C. bergamia and M. alternifolia strongly reduced viral cytopathic effect without exerting any cytotoxicity. The E. globulus vapor EO reduced viral infection by 78% with no cytotoxicity, while I. verum was not effective. Furthermore, we characterized the EOs and their vapor phase by the head-space gas chromatography–mass spectrometry technique, observing that the major component found in each liquid EO is the same one of the corresponding vapor phases, with the exception of M. alternifolia. To deepen the mechanism of action, the morphological integrity of virus particles was checked by negative staining transmission electron microscopy, showing that they interfere with the lipid bilayer of the viral envelope, leading to the decomposition of membranes. We speculated that the most abundant components of the vapor EOs might directly interfere with influenza virus envelope structures or mask viral structures important for early steps of viral infection.     

Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study

Human dihydroorotate dehydrogenase (hDHODH) is an enzyme belonging to a flavin mononucleotide (FMN)-dependent family involved in de novo pyrimidine biosynthesis, a key biological pathway for highly proliferating cancer cells and pathogens. In fact, hDHODH proved to be a promising therapeutic target for the treatment of acute myelogenous leukemia, multiple myeloma, and viral and bacterial infections; therefore, the identification of novel hDHODH ligands represents a hot topic in medicinal chemistry. In this work, we reported a virtual screening study for the identification of new promising hDHODH inhibitors. A pharmacophore-based approach combined with a consensus docking analysis and molecular dynamics simulations was applied to screen a large database of commercial compounds. The whole virtual screening protocol allowed for the identification of a novel compound that is endowed with promising inhibitory activity against hDHODH and is structurally different from known ligands. These results validated the reliability of the in silico workflow and provided a valuable starting point for hit-to-lead and future lead optimization studies aimed at the development of new potent hDHODH inhibitors.     

Influence of Aliphatic Chain Length on Structural,Thermal and Electrochemical Properties of n-alkylene Benzyl Alcohols: A Study of the Odd–Even Effect

The century-old, well-known odd–even effect phenomenon is still a very attractive and intriguing topic in supramolecular and nano-scale organic chemistry. As a part of our continuous efforts in the study of supramolecular chemistry, we have prepared three novel aromatic alcohols (1,2-bis[2-(hydroxymethyl)phenoxy]butylene (Do4OH), 1,2-bis[2-(hydroxymethyl)phenoxy]pentylene (Do5OH) and 1,2-bis[2-(hydroxymethyl)phenoxy]hexylene (Do6OH)) and determined their crystal and molecular structures by single-crystal X-ray diffraction. In all compounds, two benzyl alcohol groups are linked by an aliphatic chain of different lengths (CH₂)_n; n = 4, 5 and 6. The major differences in the molecular structures were found in the overall planarity of the molecules and the conformation of the aliphatic chain. Molecules with an even number of CH₂ groups tend to be planar with an all-trans conformation of the aliphatic chain, while the odd-numbered molecule is non-planar, with partial gauche conformation. A direct consequence of these structural differences is visible in the melting points—odd-numbered compounds of a particular series display systematically lower melting points. Crystal and molecular structures were additionally studied by the theoretical calculations and the melting points were correlated with packing density and the number of CH₂ groups. The results have shown that the generally accepted rule, higher density = higher stability = higher melting point, could not be applied to these compounds. It was found that the denser packaging causes an increase in the percentage of repulsive H‧‧‧H interactions, thereby reducing the stability of the crystal, and consequently, the melting points. Another interesting consequence of different molecular structures is their electrochemical and antioxidative properties—a non-planar structure displays the highest oxidation peak of hydroxyl groups and moderate antioxidant activity.     

XANES speciation of mercury in three mining districts – Almadén,Asturias (Spain), Idria (Slovenia)

The mobility, bioavailability and toxicity of mercury in the environment strongly depend on the chemical species in which it is present in soil, sediments, water or air. In mining districts, differences in mobility and bioavailability of mercury mainly arise from the different type of mineralization and ore processing. In this work, synchrotron‐based X‐ray absorption near‐edge spectroscopy (XANES) has been taken advantage of to study the speciation of mercury in geological samples from three of the largest European mercury mining districts: Almadén (Spain), Idria (Slovenia) and Asturias (Spain). XANES has been complemented with a single extraction protocol for the determination of Hg mobility. Ore, calcines, dump material, soil, sediment and suspended particles from the three sites have been considered in the study. In the three sites, rather insoluble sulfide compounds (cinnabar and metacinnabar) were found to predominate. Minor amounts of more soluble mercury compounds (chlorides and sulfates) were also identified in some samples. Single extraction procedures have put forward a strong dependence of the mobility with the concentration of chlorides and sulfates. Differences in efficiency of roasting furnaces from the three sites have been found.     

Structural Basis for Carbapenemase Activity of the OXA-23 β-Lactamase from Acinetobacter baumannii

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Hydration of high alumina cement–silica fume composite with addition of Portland cement or sodium polyphosphate under hydrothermal treatment

Various hydrothermal curing regimes were used to investigate the hydration and physical characteristics of two kinds of inorganic binder composites: high alumina cement–silica fume–Portland cement and high alumina cement–silica fume–sodium polyphosphate. Simultaneous thermal analysis (DTA and TG) was used to identify temperature ranges of thermal decomposition of cured samples and to characterize the nature of hydrate products. Two kinds of products are formed. The first ones consist of C₃AH₆, AH₃, calcium carbonate (C–C) as a product of carbonation, and C₃AH_1.5 resulted from the partial decomposition of C₃AH₆ under higher hydrothermal pressure. The second ones are the products formed by acid–base reaction between monocalcium aluminate and sodium polyphosphate to form NaCaPO₄·xH₂O and Al₂O₃·xH₂O that could convert to chemically bonded ceramic binders like hydroxyapatite (Ca₅(PO₄)₃OH) and gibbsite (Al(OH)₃). These two hydroceramic products formed under these conditions act also as binder and could be useful as cement binders for the protection of petroleum, gas, or geothermal wells. Mercury intrusion porosimeter was used for the estimation of the pore structure parameters of the composites. It turned up that longer curing time coupled with higher hydrothermal pressure has improved the pore structure of the first composite, while that of the second has remained unchanged.     

Chemoselective hydrosilylation of hydroxyketones

A chemoselective method for the hydrosilylation of ketones has been developed, using the combination of triphenylsilane and a catalyst prepared from Ni(COD)₂ and the simple N-heterocyclic carbene IMes. The most notable feature of this method is that free hydroxyls are largely unaffected, thus providing a simple one-step procedure for the conversion of hydroxyketones to mono-protected diols, wherein the protecting group is exclusively installed on the ketone-derived hydroxyl. The process is typically high yielding with both simple ketones and more complex hydroxyketone substrates.     

ADSORPTION OF METAL IONS ON STEARIC ACID-NONADECANE PARTICLES IN AQUEOUS SOLUTION

The adsorption of metal ions at the stearic acid/electrolyte and nnonadccane-stearic acid mixture/electrolyte interface was investigated by means of the potentiometric titration, zeta potential and adsorption measurements. It was found that the studied colloidal suspensions exhibited an adsorption affinity towards multivalent metal ions. The adsorption of Ca²⁺, Cd²⁺ and Al³⁺ ions caused a strong decrease of surface charge density and zeta potential values in this systems. The adsorption reactions occur by way of cation exchange with protons from two surface carboxyl groups. Al high metal concentrations, in adsorption reactions there are involved also carboxyl groups from the subsurface layer. On the basis of the adsorption data, the cation surface complexation constants were calculated by Shindler's method.     

A Recyclable Trinuclear Bifunctional Catalyst Derived from a Tetraoxo Bis‐Zn(salphen) Metalloligand

A tetraoxo bis‐Zn(salphen) supramolecular host can bind various divalent metal salts, thereby providing access to trinuclear bifunctional systems that incorporate both Lewis acid sites and dynamically bound nucleophilic anions. The formation of these trinuclear species was investigated and their stability features were also determined. The application of these trinuclear complexes as bifunctional catalysts was evaluated in the formation of cyclic organic carbonates from epoxides and CO₂. The catalytic data, in combination with control experiments, clearly demonstrate that these trinuclear compounds show much higher recycling potential compared to various control compounds and they can be used in up to five cycles without an observable loss in activity. Furthermore, this new recyclable catalytic system does not require any additives and can be applied under solvent‐free conditions.