As a continuation of our efforts in developing new antimycobacterial agents, a series of new 1,3-thiazolidine-2-thione derivatives were synthesized. The chemical structures of the compounds were elucidated by FT-IR, 1H-NMR and Mass spectra. The analysis of theoretical toxicity risks,drug-likeness and drug-score for these series using Osiris program showed acceptable results.

A coarse-grained simulation method to predict nuclear magnetic resonance (NMR) spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and density-functional theory calculations are used to predict the NMR chemical shift of the diffusing ions. The approach is used to co...

MOTIVATION Nuclear magnetic resonance (NMR) has been widely used as a powerful tool to determine the 3D structures of proteins in vivo. However, the post-spectra processing stage of NMR structure determination usually involves a tremendous amount of time and expert knowledge, which includes peak picking, chemical shift assignment and structure calculation steps. Detecting accurate peaks from th...

Current strategies for determining the structures of membrane proteins in lipid environments by NMR spectroscopy rely on the anisotropy of nuclear spin interactions, which are experimentally accessible through experiments performed on weakly and completely aligned samples. Importantly, the anisotropy of nuclear spin interactions results in a mapping of structure to the resonance frequencies and...

Plant metabolomic analysis has become an essential part of functional genomics and systems biology and requires effective extraction of both primary and secondary metabolites from plant cells. To establish an optimized extraction method for the NMR-based analysis, we used the seeds of mungbean (Vigna radiata cv. Elü no. 1) as a model and systematically investigated the dependence of the metabol...

From methanolic extract of aerial parts of Peucedanum ruthenicum M. Bieb (Apiaceae) collected from Mazandaran province of Iran, four flavonoids namely Isorhamnetin 3-0-rutinoside 1, rutin 2, quercetin 3, morin 4 and two phenolic acids namely caffeic acid 5 and p-coumaric acid 6 have been isolated by Paper Chromatography (PC) and crystallization. Their structures were elucidated by MS, 1H, 13C N...

23Na MAS, 2D nutation MAS, and DOR NMR spectroscopy has been applied to characterise the location of sodium cations in dehydrated zeolite NaX (Si/Al = 1.23). The 23Na MAS NMR spectra recorded at three different magnetic field strengths were decomposed by computer simulation into five lines, which were attributed to five crystallographically distinct cation sites known from X-ray diffraction stu...

A new interpretive algorithm has been developed for bitumen spectra analysis in tar sands. This algorithm utilizes Low Field NMR method for measurements. With the use of appropriate basic components spectra database the algorithm extracts information on bitumen contents, immovable and movable water saturations. The basic components spectra database can be built by analysis of spectra for simila...

We re-analyze Nuclear Magnetic Resonance (NMR) spectra observed at low temperatures and high magnetic fields in the field-induced B-phase of CeCoIn5. The NMR spectra are consistent with incommensurate antiferromagnetic order of the Ce magnetic moments. However, we find that the spectra of the In(2) sites depend critically on the direction of the ordered moments, the ordering wavevector and the ...

Extreme climate events are being recognized as important factors in the effects on crop growth and yield. Increased climatic variability leads to more frequent extreme conditions which may result in crops being exposed to more than one extreme event within a growing season. The aim of this study was to examine the implications of different drought treatments on the protein fractions in grains o...