Search results for "Design"
showing 10 items of 5885 documents
Design, synthesis, biological evaluation and molecular modelling of substituted pyrrolo[2,1-a]isoquinolinone derivatives: discovery of potent inhibit…
2021
We report here the design, synthesis and biological evaluation of a new series of substituted pyrrolo[2,1-a]isoquinolin-3-one derivatives, some of which have strong inhibitory activity against both AChE and BChE enzymes. The design of these new inhibitors was carried out taking rivastigmine as the starting structure. Thus, on the basis of an exhausting molecular modeling study using combined techniques (docking, dynamic molecular simulations and QTAIM calculations), we obtained new ligands possessing stronger inhibitory effects than rivastigmine, the reference compound. QTAIM analysis gave us detailed information about the molecular interactions stabilizing the different ligand–enzyme compl…
Postsynthetic Approach for the Rational Design of Chiral Ferroelectric Metal–Organic Frameworks
2017
International audience; Ferroelectrics (FEs) are materials of paramount importance with a wide diversity of applications. Herein, we propose a postsynthetic methodology for the smart implementation of ferroelectricity in chiral metal−organic frameworks (MOFs): following a single-crystal to single-crystal cation metathesis, the Ca2+ counterions of a preformed chiral MOF of formula Ca6II{CuII24[(S,S)-hismox]12(OH2)3}·212H2O (1), where hismox is a chiral ligand derived from the natural amino acid l-histidine, are replaced by CH3NH3+. The resulting compound, (CH3NH3)12{CuII24[(S,S)-hismox]12(OH2)3}·178H2O (2), retains the polar space group of 1 and is ferroelectric below 260 K. These results op…
Design, synthesis and antiproliferative activity of methyl 4-Iodo-1-β-D-ribofuranosyl-pyrazole-3-carboxylate and related compounds
1996
Abstract In a SAR study on azole-related nucleosides we have designed some pyrazole-nucleoside analogs characterised, for the first time, by a carboxylic ester moiety. 4-Iodo-1-β-D-ribofuranosyl-pyrazole-3-carboxylate showed a wide spectrum of antiproliferative activity and a particularly low cytotoxicity against resting PBL, being, unlike the other azole nucleosides, more active than the corresponding primary amide.
A fast algorithm for the exhaustive analysis of 12-nucleotide-long DNA sequences. Applications to human genomics
2004
We have developed a new algorithm that allows the exhaustive determination of words of up to 12 nucleotides in DNA sequences. It is fast enough as to be used at a genomic scale running on a standard personal computer. As an example, we apply the algorithm to compare the number of all 12-nucleotide long words in human chromosomes 21 and 22, each of them more than 33 million nucleotides long. Sequences that are chromosome specific are detected in less than 2 minutes, being analyzed any pair of chromosomes at a rate of 45 millions of nucleotides (45 Mb) per minute. The size of the words is long enough as to allow further analyses of all significant sequences using conventional database searche…
Cross-over study on effects of Mediterranean diet in two randomly selected population samples
2003
Abstract Two randomly selected population samples in Western Sicily, one rural (n = 40) and one urban (n = 40), were studied to evaluate the impact of dietary intervention on lipid, coagulative and fibrinolytic parameters. The two groups received the diets in a cross-over design with the following sequences: (a) baseline period; (b) 8-week dietary intervention period; (c) 8-week return to the original diet. During (a) and (c) all subjects consumed their usual diet. During the dietary intervention period (b), the rural sample consumed the urban sample's diet, while the urban sample consumed the rural sample's diet (the so-called “Mediterranean diet”). At baseline, after 8 weeks' dietary inte…
The Influence of the Amide Linkage in the FeIII-Binding Properties of Catechol-Modified Rosamine Derivatives
2015
The two new fluorescent ligands RosCat1 and RosCat2 contain catechol receptors connected to rosamine platforms through an amide linkage and were synthesized by using microwave-assisted coupling reactions of carboxyl- or amine-substituted rosamines with the corresponding catechol units and subsequent deprotection. RosCat1 possesses a reverse amide, whereas RosCat2 has the usual oriented amide bond (HNCO vs. CONH, respectively). The ligands were characterized by means of NMR spectroscopy, mass-spectrometry, and DFT calculations and X-ray crystallography studies for RosCat1. The influence of the amide linkage on the photophysical properties of the fluorescent ligands was assessed in different …
Systematic investigation of the adsorption and inhibition properties of a new clickable 1,2,3‐triazole compound for mild steel in 1 M HCl medium
2021
ChemInform Abstract: Photochemical Electrocyclization of 3-Vinylindoles (VIII) to Pyrido[2,3-a]- (IX), Pyrido[4,3-a]- (X) and Thieno[2,3-a]-carbazole…
2009
ChemInform Abstract: A Modular Synthesis of Polysubstituted Indolizines.
2013
Title compounds are synthesized by [3 + 2] cycloaddition of nitroalkenes (IV) with pyridinium salts.