Search results for "DON"

THE ROLE OF CALCIUM AS A METALLOTHERAPEUTIC DRUG

2005

The Greenland shark Somniosus microcephalus—Hemoglobins and ligand-binding properties

2017

A large amount of data is currently available on the adaptive mechanisms of polar bony fish hemoglobins, but structural information on those of cartilaginous species is scarce. This study presents the first characterisation of the hemoglobin system of one of the longest-living vertebrate species (392 +/- 120 years), the Arctic shark Somniosus microcephalus. Three major hemoglobins are found in its red blood cells and are made of two copies of the same a globin combined with two copies of three very similar beta subunits. The three hemoglobins show very similar oxygenation and carbonylation properties, which are unaffected by urea, a very important compound in marine elasmobranch physiology.…

First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides

2020

Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.

Marginal and internal fit evaluation of conventional metal-ceramic versus zirconia CAD/CAM crowns

2019

Background The purpose of this in vivo study was to compare the marginal and internal gap widths of monolithic zirconia crowns fabricated by CAD/CAM technique and metal-ceramic crowns fabricated by conventional technique. Material and methods 10 participants needing a single restoration were selected. Zirconia crowns using CAD/CAM technology (Group A) (n=10) and metal-ceramic crowns (Group B) (n=10) using lost wax casting technique were fabricated for each selected tooth. The marginal and internal gaps of crowns were recorded using a replica technique with light body silicone material stabilized with a regular set putty. Each replica was sectioned buccolingually and mesiodistally and then e…

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

2016

The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin–orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm ?1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0...24, J 00 = 25, 27) transitions …

A green and efficient method for the synthesis of homodimeric (β-dicarbonyl) arylmethanes and dihydropyridine from dimedone in water

2018

A direct method has been developed for the synthesis of the dihydropyridine ring system by means of Michael reaction. The reaction of dimedone with 1 .0 equiv. of amines in water provides intermediate product, which allowed dihydropyridine derivatives by intramolecular cyclization in various yields. Of particular interest is the use of the water as solvent of reaction and in absence of catalyst. Also these operating conditions protect the environment and economic points of view.Keywords: aqueous synthesis; bioactivity; dihydropyridine; dimedone; green method; selective conditions

Synthesis of an Acceptor–Donor–Acceptor Multichromophore Consisting of Terrylene and Perylene Diimides for Multistep Energy Transfer Studies

2016

Motivated by the results obtained from the investigation of singlet–singlet annihilation in a linear multichromophore comprising terrylene diimides (TDI) and perylene diimide (PDI) in 2010, we report the detailed process toward the successful synthesis of a TDI–PDI–TDI dyad. Ineffective synthetic pathways, which were necessary for the understanding of the step-by-step construction of the complex multichromophore, are described, leading toward a universal synthetic plan for multicomponent systems containing rylene diimides separated by rigid oligophenylene spacers.

Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers

2017

Two calix[6]arene-based molecular containers were synthesized in high yields. These containers can encapsulate small guests through a unique "rotating door" complexation process. The sequestration of greenhouse gases is clearly demonstrated. They can be stored in the solid state for long periods and released via dissolution of the inclusion complex.

Pharmacophore-Based Design of New Chemical Scaffolds as Translational Readthrough-Inducing Drugs (TRIDs)

2020

[Image: see text] Translational readthrough-inducing drugs (TRIDs) rescue the functional full-length protein expression in genetic diseases, such as cystic fibrosis, caused by premature termination codons (PTCs). Small molecules have been developed as TRIDs to trick the ribosomal machinery during recognition of the PTC. Herein we report a computational study to identify new TRID scaffolds. A pharmacophore approach was carried out on compounds that showed readthrough activity. The pharmacophore model applied to screen different libraries containing more than 87000 compounds identified four hit-compounds presenting scaffolds with diversity from the oxadiazole lead. These compounds have been s…

Role of the Open-Shell Character on the Pressure-Induced Conductivity of an Organic Donor-Acceptor Radical Dyad

2018

Single‐component conductors based on neutral organic radicals have received a lot of attention due to the possibility that the unpaired electron can serve as a charge carrier without the need of a previous doping process. Although most of these systems are based on delocalized planar radicals, we present here a nonplanar and spin localized radical based on a tetrathiafulvalene (TTF) moiety, linked to a perchlorotriphenylmethyl (PTM) radical by a conjugated bridge, which exhibits a semiconducting behavior upon application of high pressure. The synthesis, electronic properties, and crystal structure of this neutral radical TTF‐Ph‐PTM derivative (1) are reported and implications of its crystal…