Search results for "Molecular modelling"

Introduction to MIP synthesis, characteristics and analytical application

2019

One of the trends in analytical chemistry is associated with designing and developing new types of sample preparation techniques, which might significantly increase the efficiency and selectivity of the analytes isolation or/and preconcentration process. One of the most widely employed solutions is selective sorption materials, defined as molecularly imprinted polymers (MIPs), as well as the sorbents with the molecular fingerprint. Due to their simple preparation protocol, mechanical, thermal and chemical stability and selectivity, MIPs have found application as a stationary phase in separation techniques such as liquid chromatography or capillary electrophoresis, in electrochemical sensors…

Preparation and structural studies on the tBu2Sn(IV) complexes with aromatic mono- and dicarboxylic acids containing hetero {N} donor atom

2004

Nine complexes of 'Bu2Sn(IV)(2+) were obtained in the solid state with ligands containing -COOH group(s) and aromatic (N) donor atom. The binding sites of the ligands were identified by FT-IR spectroscopic measurements. It was found that in most cases the -COO- groups are co-ordinated in monodentate manner. Nevertheless, in some of our complexes, the -COO- group forms bridges between two central {Sn} atoms resulting in the formation of an oligomeric structure, a motif that is characteristic only to the nicotinate compound. These pieces of information and the rationalisation of the experimental Sn-119 Mossbauer nuclear quadrupole splittings, Delta, - according to the point charge model forma…

METHYLOMIC SIGNATURE AND MOLECULAR MODELLING TO BETTER UNDERSTAND AUTOPHAGY INDUCED BY PHYTOCHEMICAL IN CACO-2 CELLS

2019

The binomial “autophagy-cancer” is intricate and methylomic studies can help to understand it by changing point of view from a gene level to an -omic one. Recently, autophagy-modulating properties of several phytochemicals have attracted attention in anticancer research. We evaluated whether Indicaxanthin (IND), the peculiar known beneficial phytochemical of prickly pear, seasonally available in the southern Italy, could induce autophagy in Caco2 cells, and whether it results from an epigenomic modification and/or a direct molecular interaction. IND increased autophagy in Caco-2 cells; the methylomic signature, obtained by Reduced Representation Bisulfite Sequencing (15 million of clusters)…

Reverse Screening on Indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent

2018

Indicaxanthin is a bioactive and bioavailable betalain pigment extracted from Opuntia ficus indica fruits. Indicaxanthin has pharmacokinetics proprieties, rarely found in other phytochemicals, and it has been demonstrated that it provides a broad-spectrum of pharmaceutical activity, exerting antiproliferative, anti-inflammatory and neuromodulator effects. The discovery of the Indicaxanthin physiological targets plays an important role in understanding the biochemical mechanism. In this study, combined reverse pharmacophore mapping, reverse docking, and text-based database search identified Inositol Trisphosphate 3-Kinase (ITP3K-A), Glutamate carboxypeptidase II (GCPII), Leukotriene-A4 hydro…

3D-QSAR study of ligands for two human olfactory receptors

2007

National audience

Molecular Modelling on Leptin and the Ob Receptor as anti-obesity target

2012

Obesity is a chronic pathology with multi-factorial aetiology, characterized by extreme body weight due to storing of fat in the adipose tissue, caused by an increase of caloric income, decrease of energetic intake, or both. The body weight control is a mechanism finely regulated by several hormonal, metabolic, and nervous pathways. Recessive homozygous mutations in the ob/ob and db/db mouse strain cause extreme obesity. The products of the ob and db genes are leptin and its receptor, respectively (1,2). The leptin receptor is critical for energy homeostasis and regulation of food uptake. Leptin is a 16 kDa hormone that is mainly secreted by fat cells into the bloodstream. Under normal circ…

Consensus modelling and molecular dynamics studies for the identification of novel telomerase inhibitors as anti-cancer agents

2018

Telomerase plays an important role in early stages of life-maintaing telomere and chromosomal integrity of frequently dividing cells. It turns dormant in most somatic cells during adulthood. However, in cancer cells, telomerase gets reactivated and works tirelessly to maintain the length of telomeres, leading to immortality of cells. Hence, in this study, we have used a combined ligand-based and structure based drug design approach for the identification of novel telomerase inhibitors as anti-cancer agents. We have generated ligand-based QSAR models and structure-based pharmacophores models, according our recent MYSHAPE approach (1), and validated exhaustively. The validated models were use…

Design, synthesis and preliminary evaluation of dopamine-amino acid conjugates as potential D1 dopaminergic modulators.

2016

Abstract The dopamine-amino acid conjugate DA-Phen was firstly designed to obtain a useful prodrug for the therapy of Parkinson's disease, but experimental evidence shows that it effectively interacts with D1 dopamine receptors (D1DRs), leading to an enhancement in cognitive flexibility and to the development of adaptive strategies in aversive mazes, together with a decrease in despair-like behavior. In this paper, homology modelling, molecular dynamics, and site mapping of D1 receptor were carried out with the aim of further performing docking studies on other dopamine conjugates compared with D1 agonists, in the attempt to identify new compounds with potential dopaminergic activity. Two n…

The discovery of new inhibitors of HIF-1 transcriptional activity by virtual screening

2010

Interactions between cationic amylose derivatives and a pulp fiber model surface studied by molecular modelling

2007

This study was performed in order to obtain more information about the interactions between pulp fibers and acetylated cationic starch derivatives on a molecular scale. The adsorption of the polymers on the fiber surface was studied by simulating polymers on a fiber model surface at 300 K. Fractional atomic coordinates of regenerated cellulose II were used to generate a cellulose fiber surface model. Carboxylate groups were added on the cellulose surface to represent the anionic charge of pulp fiber which originates from hemicelluloses. Amylose chains cationized and acetylated atom by atom were chosen to represent four different starch derivatives. Atomic charges used in simulations were ca…