Search results for "Molecular modelling"

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)…

Design of novel small molecule base-pair recognizers of toxic CUG RNA transcripts characteristics of DM1.

2020

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

2008

International audience; All living organisms, including human beings, are able to detect and discriminate myriads of structurally diverse odorants through their interaction with olfactory receptors (ORs) (1). It is well accepted that the perception of thousands of odors by about 380 ORs results from a combinatorial coding, in which one OR recognizes multiple odorants and different odorants are recognized by different combinations of ORs (2). In a previous study (3), the functional characterization on two human ORs, called OR1G1 (class II) and OR52D1 (class I) have been performed using 95 odorant molecules. We used these previously obtained functional data (3) to perform a molecular modellin…

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…

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…

Molecular modelling studies on dopamine-amino acid conjugates as potential dopaminergic modulators

2015

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…

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…