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Scientists at University of Chile Describe Research in Molecular Modeling

2013 JAN 22 (NewsRx) -- By a News Reporter-Staff News Editor at Life Science Weekly -- Investigators discuss new findings in Molecular Modeling. According to news reporting from Santiago, Chile, by NewsRx journalists, research stated, "A new nitrooxoisoaporphine derivative was synthetized and characterized by cyclic voltammetry and electron spin resonance. Its aqueous solubility was improved by complexes formation with ß-cyclodextrin, heptakis(2,6-di-O-methyl)-ß-cyclodextrin and (2-hydroxypropyl)-ß-cyclodextrin."

The news correspondents obtained a quote from the research from the University of Chile, "In order to assess the inclusion degree reached by nitrooxoisoaporphine in cyclodextris cavity, the stability constants of formation of the complexes were determined by phase-solubility measurements obtaining in all cases a type-A(L) diagram. Moreover, electrochemical studies were carried out, where the observed change in the EPC value indicated a lower feasibility of the nitro group reduction. Additionally, a detailed spatial configuration is proposed for inclusion of derivate within the cyclodextrins cavity by 2D NMR techniques. Finally, these results are further interpreted by means of molecular modeling studies."

According to the news reporters, the research concluded: "Thus, theoretical results are in complete agreement with the experimental data."

For more information on this research see: Host-guest interaction between new nitrooxoisoaporphine and ß-cyclodextrins: Synthesis, electrochemical, electron spin resonance and molecular modeling studies. Spectrochimica Acta Part A, Molecular and Biomolecular Spectroscopy, 2013;102():226-34.

Our news journalists report that additional information may be obtained by contacting F. Perez-Cruz, Dept. of Inorganic and Analytical Chemistry, Faculty of Chemical and Pharmaceutical Sciences, University of Chile, Sergio Livingstone 1007, Santiago, Chile.

Keywords for this news article include: Chile, Santiago, Chemistry, South America, Electrochemical, Molecular Modeling.

Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2013, NewsRx LLC

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