Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values.

Abstract ,. . . . . . ,, :!. ,., ” ., :. !!:!. .;:::. .... .. The possibility of using a series of magneticdipoles to produce a composite m~getic .! ;!.. f. ;? :,: in-’moment has been established. A concept is proposed of exciting a set of magDe[]L~ipoles, compnsin~ loops with prescribed electrical properties, by means of an electricalnetwork which they form part. A network model b developed fo...

Enterohemorrhagic Escherichia coli O157:H7 (EHEC) has caused foodborne outbreaks worldwide and the bacterium forms antimicrobial-tolerant biofilms. We investigated the abilities of various plant essential oils and their components to inhibit biofilm formation by EHEC. Bay, clove, pimento berry oils and their major common constituent eugenol at 0.005% (v/v) were found to markedly inhibit EHEC bi...

Eugenol, a methoxyphenol component of clove oil, suppresses cyclooxygenase-2 expression, while eugenol dimers prevent nuclear factor-kappaB (NF-kappaB) activation and inflammatory cytokine expression in lipopolysaccharide-stimulated macrophages. Our aim was to examine the in vivo anti-inflammatory effects of eugenol. BALB/c mice were divided into four groups. Mice received saline [0.05 ml intra...

Water solution of volatile organic compounds (VOCs) in air, especially explosive materials, is required to detect VOCs by biosensors efficiently. We developed a collecting device like olfactory mechanism of animals: thin film of water including odorant binding proteins (OBPs), which play a major role in transport of hydrophobic odor molecules to olfactory receptors. Thin liquid film was generat...

In aquaculture, activities with anesthetic compounds are usually used in order to ensure the welfare of farmed fish, allowing handling out of water with decreased trauma by stress. Presently, there is no information about anesthetic action of eugenol in early life stages of Nile tilapia (Oreochromis niloticus). The objective of this study was to evaluate different concentrations of eugenol for ...

BACKGROUND A multicenter observational study was conducted in Italy to assess the safety of micafungin in the daily clinical practice for the treatment of proven and suspected invasive candidiasis (IC), as well as to describe rates of clinical response to micafungin treatment. METHODS From October 2010 to March 2012, data from consecutive eligible neonate, pediatric, and adult patients treate...

The essential oil (EO) of clove bud dried fruits from Eugenia caryophyllus was obtained by a conventional hydrodistillation process in an excellent yield (11.7 %). Its chemical composition was analyzed by GC-MS, identifying eugenol as a main constituent (60.5%). Four eugenol-like molecules, γ-diisoeugenol, hydroxymethyleugenol, dihydroeugenol and 1,3-dioxanylphenol, were synthesized using eugen...

In this paper, we introduce a general design to construct fluorescence-switching probes by using conjugates of a fluorescent molecular rotor and protein specific ligands for the selective protein detection and real-time tracking of protein degradation in living cells. Upon the interaction of the ligand with the protein ligand-binding domain, the crowded surroundings restrict the bond rotation o...