Search results for "Aldehyde"

Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.

2015

In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…

STABILITY AND ORGANOCATALYTIC EFFICIENCY OF N-HETEROCYCLIC CARBENES ELECTROGENERATED IN ORGANIC SOLVENTS FROM IMIDAZOLIUM IONIC LIQUIDS

2015

The kinetic of degradation of 1-butyl-3-methylimidazole-2-ylidene (selected as model N-heterocyclic carbene - NHC), generated in organic solvents by cathodic reduction of the parent 1-butyl-3- methylimidazolium salts BMIm-X, was studied by a simple voltammetric analysis. The effect of NHC degradation rate on the efficiency of an organocatalyzed reaction (the synthesis of g-butyrolactone from cinnamaldehyde and trifluoromethylacetophenone) was investigated. The nature of the solvent and of the anion X have a remarkable effect on the stability of the NHC, the bis(trifluoromethylsulfonyl) imide anion being the best for a long lasting carbene (while acetonitrile seems to be the worst solvent). …

Alcohol-Selective Oxidation in Water under Mild Conditions via a Novel Approach to Hybrid Composite Photocatalysts

2015

Abstract The oxidation of alcohols to carbonyl compounds in a clean fashion (i.e., with water as a solvent or under solvent‐free conditions, and using O2 or H2O2 as the primary oxidant) is the subject of considerable research efforts. A new approach for the selective oxidation of soluble aromatic alcohols in water under mild conditions via a novel composite photocatalyst has been developed. The catalyst is synthesized by grafting 4‐(4‐(4‐hydroxyphenylimino)cyclohexa‐2,5dienylideneamino)phenol and silver nanoparticles onto the surface of moderately crystalline titanium dioxide. The titanium dioxide‐based composite was first extensively characterized and then employed in the catalytic oxidati…

Anti-inflammatory properties of an aldehydes-enriched fraction of grapefruit essential oil

2023

Chronic inflammation is linked to the development of numerous diseases and is accompanied by increased cytokine secretion. Macrophages provide a first line of defense against pathogens that under inflammatory stimuli release pro-inflammatory cytokines. The essential oil (EO) fractions obtained from Citrus spp. rich in different compounds have gained the attention of both researchers and users during the last decades. In particular, grapefruit (Citrus paradisi) peel is rich in phenolics and flavonoids with several health benefits, including anti-inflammatory actions. Additionally, its EO consists of a large number of compounds such as monoterpenes, sesquiterpenes, alcohols, aldehydes, esters…

Role of acetaldehyde in alcohol addiction: current evidence and future perspectives

2011

The effects of alcohol have been widely studied during the past century, corroborating the idea that this tiny chemical compound acts throughout most of our neurotransmitter systems since it is capable of inducing addictive behaviour. Two of the most serious problems of alcohol addiction are craving and relapse; several studies have demonstrated that relapse is related to the anxious state which occurs during withdrawal, and it has been proved that this behavioural modifications results from an alteration of the dopaminergic and serotonergic systems. An important role in the neurobiology of alcohol addiction is played by acetaldehyde (ACD), ethanol first metabolite. Our recent studies indee…

New simple hydrophobic proline derivatives as highly active and stereoselective catalysts for the direct asymmetric aldol reaction in aqueous medium

2008

New 4-substituted acyloxyproline derivatives with different hydrophobic properties of the acyl group were easily synthesized and used as catalysts in the direct asymmetric aldol reaction between cyclic ketones (cyclohexanone and cyclopentanone) and several substituted benzaldehydes. Reactions were carried out using water, this being the best reaction medium examined. Screening of these catalysts showed that compounds bearing the most hydrophobic acyl chains [4-phenylbutanoate and 4-(pyren-1-yl)butanoate] provided better results. The latter catalysts were successfully used in only 2 mol% at room temperature without additives to give aldol products in excellent stereoselectivities. These resu…

Oxidation of aromatic alcohols in irradiated aqueous suspensions of commercial and home-prepared rutile TiO(2): a selectivity study.

2008

WOS: 000256241700021

Green Production of Aldehydes from Alcohols by Heterogeneous Photocatalysis

2010

TiO2 Nanomaterials Used as Photocatalysts for Selective Heterogeneous Syntheses of Alcohols to Aldehydes in Water

2011

Physico-chemical characterisation of a non-conventional food protein source from earthworms and sensory impact in arepas

2009

International audience; This study aimed to characterise a non-conventional protein source: a powder made from earthworms, and to evaluate its potential use as human food. The way it was prepared led to low solubility and wide particle size distribution. Sensory analysis was used to assess the acceptability and the organoleptic properties of maize-based pan-cakes fortified with this novel protein powder. Satisfying products were obtained with a substitution level of 5.5% (w/w) earthworm powder in pan-cakes. GC-MS allowed the identification of more than seventy volatile compounds that may be responsible for the off-odour of the powder. The most abundant chemical groups found in the volatile …