Search results for "molecular model"

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…

Inside c-kit tyrosine kinase: molecular modeling and QSAR in the search of new inhibitors

2010

La chemiometria ed il molecular modeling in ausilio alla scoperta ed all’ottimizzazione di lead compounds

2008

Structural Characterization of Glycoconjugate Polystyrene in Aqueous Solution

1999

Maltopentaose-carrying polystyrene was synthesized by the homopolymerization of vinylbenzyl maltopentaose amide. Resulted amphiphilc polymacromonomer was dissolved in 0.1 M urea aqueous solution, and its structure was characterized by small-angle X-ray scattering and molecular modeling. Maltopentaose-carrying polystyrene polymacromonomer was found to be represented by a molecular bottlebrush, composed of a large helix of polystyrene backbone and maltopentaose brushes. The molecular bottlebrush seems to be distributed randomly or many even be broken once or twice in segments with no apparent intersegmental spatial correlation. A large helix of polystyrene backbone is formed by a random seque…

POSS nanostructures in catalysis

2020

Polyhedral oligomeric silsesquioxanes (POSS) are organic-inorganic hybrid molecules piquing the interest of researchers thanks to their synergistic features. The great versatility of POSS nanostructures arises from the easy tunability of peripheral organic moieties combined with the high thermal and chemical stability of the inner inorganic core. In this review, we highlight the use of POSS nanostructures as molecular precursors for the synthesis of homogeneous and heterogeneous catalysts able to promote many processes including alkene epoxidation, C-C bond formation, CO2 conversion, "click reactions", hydrogenation, and ethylene polymerisation, among others. In this scenario, POSS units fo…

Thermodynamics of cyclodextrin-star copolymer threading-dethreading process

2015

We investigated the interactions of a star-like copolymer with cyclodextrins (CD) with different cavity size. Direct measurements of thermodynamic properties were done, and the application of proper molecular models was useful for the interpretation of the involved phenomena. The CD–copolymer inclusion complexes were characterized by isothermal titration calorimetry. The copolymer aggregation induced by temperature was investigated by differential scanning calorimetry, volume and compressibility measurements. The behavior of the ternary T1107/CD/water mixture was interpreted considering competing equilibria. The investigated systems showed an interesting temperature responsive behavior so t…

On the relations between aromaticity and substituent effect

2019

Aromaticity/aromatic and substituent/substituent effects belong to the most commonly used terms in organic chemistry and related fields. The quantitative description of aromaticity is based on energetic, geometric (e.g., HOMA), magnetic (e.g., NICS) and reactivity criteria, as well as the properties of the electronic structure (e.g., FLU). The substituent effect can be described using either traditional Hammett-type substituent constants or characteristics based on quantum-chemistry. For this purpose, the energies of properly designed homodesmotic reactions and electron density distribution are used. In the first case, a descriptor named SESE (energy stabilizing the substituent effect) is o…

Design, Synthesis, and Evaluation of New Tripeptides as COX-2 Inhibitors

2013

Cyclooxygenase (COX) is a key enzyme in the biosynthetic pathway leading to the formation of prostaglandins, which are mediators of inflammation. It exists mainly in two isoforms COX-1 and COX-2. The conventional nonsteroidal anti-inflammatory drugs (NSAIDs) have gastrointestinal side effects because they inhibit both isoforms. Recent data demonstrate that the overexpression of these enzymes, and in particular of cyclooxygenases-2, promotes multiple events involved in tumorigenesis; in addition, numerous studies show that the inhibition of cyclooxygenases-2 can delay or prevent certain forms of cancer. Agents that inhibit COX-2 while sparing COX-1 represent a new attractive therapeutic deve…

Building molecular models using screw-on bottle caps

2013

Chemical models can be built using screw-on bottle caps. Two identical caps can be joined together by thermal welding to form atoms, and the resulting atoms can be joined together by welding or by hot polymer glue to form molecules. The method is easy, can be applied at every level of chemical education, and gives access to an unlimited number of models at almost no cost. It inspires hands-on activity of pupils and can be used to show the dependence between the three-dimensional structure of molecules and their chemical, physical, and biological features.

Estimation of pKa shifts in weak polyacids using a simple molecular model: effects of strong polybases, hydrogen bonding and divalent counterion bind…

2004

Abstract The pKa values of ionizable groups in macromolecules can be significantly different than those of the isolated groups in solution. We have estimated theoretically the changes in the dissociation constant of a weak acid (a) in the vicinity of another ionizable group (b) on the basis of the theoretical approach by Hill (J. Am. Chem. Soc. 78 (1956) 3330) for matching pairs of interacting sites on two large molecules. Three cases are considered for group b: the strong base, the same weak acid as group a with hydrogen bonding between them, and the same weak acid as group a with divalent counterion binding. The pKa shifts are evaluated in each case as a function of the interaction energy…