in the present work, novel 7-aryl-10, 11-dihydro-7h-chromeno [4, 3-b]quinoline-6, 8(9h, 12h)-dione derivatives were synthesized by oxidation of 7-aryl-8, 9, 10, 12-tetrahydro-7h-chromeno[4, 3-b]quinoline-6, 8-diones in the presence of silica sulfuric acid/nano2 with yields of 64-74%. cytotoxic activity of synthesized compounds was assessed on three different human cancer cell lines (k562, ls180...

We have performed a 4-μs molecular dynamics simulation to investigate the native conformational preferences of the intrinsically disordered kinase-inducible domain (KID) of the transcription factor CREB in solution. There is solid experimental evidence showing that KID does not possess a bound-like structure in solution; however, it has been proposed that coil-to-helix transitions upon binding ...

Simulating the dynamics of complex biomolecules produces trajectories comprising a large number of different configurations of the molecule. These configurations must be classified into a small number of conformational ensembles representing essential changes in the shape of the molecule. Using a conformational distance measure based on the changes in intramolecular atom distances, we show that...

Obtaining a sufficient sampling of conformational space is a common problem in molecular simulation. We present the implementation of an umbrella-like adaptive sampling approach based on function-based meshless discretization of conformational space that is compatible with state of the art molecular dynamics code and that integrates an eigenvector-based clustering approach for conformational an...

The detailed conformational analysis of a single molecule of the tetraacyl biosynthetic precursor-type lipid A and its characteristic supramolecular assembly in aqueous SDS-micelles are described. Regular molecular arrangements were observed by detailed analysis of the NMR spectra of synthetically pure specimens, including regiospecifically 13C-labeled ones. NMR analysis of a biologically inact...

The conformational behaviors of 2,3-bis(methylthio)-1,4-dioxane (1), 2,3-bis(methylthio)-1,4-dithiane (2) and 2,3-bis(methylthio)-1,4-diselenane (3) have been analyzed by means ofhybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBO interpretation.B3LYP/Def2-TZVPP results showed that the axial conformations of compounds 1-3 are morestable than their equatorial conformations. ...

In the present work, novel 7-aryl-10, 11-dihydro-7H-chromeno [4, 3-b]quinoline-6, 8(9H, 12H)-dione derivatives were synthesized by oxidation of 7-aryl-8, 9, 10, 12-tetrahydro-7H-chromeno[4, 3-b]quinoline-6, 8-diones in the presence of silica sulfuric acid/NaNO2 with yields of 64-74%. Cytotoxic activity of synthesized compounds was assessed on three different human cancer cell lines (K562, LS180...