Thermodynamic and Kinetic Stabilities of G-Quadruplexes in Apolar Solvents

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Organic Letters, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.orglett.6b03606In contrast to more polar media, G-quadruplex assembly reveals remarkably high thermodynamic and kinetic stability in toluene solutions. Depending on the substituents installed at the lipophilic guanosine, either a dodecamer or an octamer complex is formed in the presence of K+ or Na+ salts that resist conditions of high dilution and elevated temperatures without exhibiting significant dissociation. Moreover, kinetic exchange between complexed and uncomplexed G is slow enough in NMR to monitor G-quadruplex formation along a day time scaleThe EU (ERC-Starting Grant 279548) and MINECO (CTQ2014-57729-P) is gratefully acknowledged. E.F. thanks Sharif University of Technology of Iran for financial support. M.M.-A. acknowledges a FPI grant from MINEC

Investigation of metabonomics technique by analyze of NMR data, which method is better? Mean center or auto scale?

The factors such as disease can disrupt homeostasis, resulting in perturbations of endogenous biochemicals that are involved in key metabolic profiles. Metabonomics is useful technique to quantitative description of endogenous metabolites present in a biological sample such as urine, plasma and tissue. High resolution 1H nuclear magnetic resonance (NMR)-based metabonomics is a technique used to analyze and interpret multivariate metabolic data that correlate with changes of physiological conditions. Before any explanation for metabolite data, preprocessing the spectroscopic data is essential. In this paper, we show scaling effects in metabonomics investigation of patients diagnosed with Crohn's and Celiac disease. two techniques of scaling were applied as follows: mean centering and auto scaling. Results reveal that the mean centering is more useful to segregate patients from healthy subjects in the data set of Crohn's and Celiac disease

Dynamic NMR and Theoretical Study of Hindered Internal Rotation about the C-N Bond in 4-(Phenyl) Acetyl Morpholine

AbstractVariable-temperature 13C NMR spectroscopy is used to investigate barrier of C-N internal rotation in compound 4- (Phenyl) acetyl morpholine, and then with simulation of band shape broadening pattern at coalescence region, rate constants of exchange were obtained for all temperatures. For simulation of line-shape broadening Spin works software (version 3.1) was used, that with two interfaces made possible simulation with two band shape simulator programs, Dynamic Nuclear Magnetic Resonance (DNMR) and MEXICO. For obtaining the thermodynamic activation parameter