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91.
Craig M. Anderson Garrett Brown Matthew W. Greenberg David Yu Nellie Bowen Rahma Ahmed Melissa Yost-Bido Alina Wray 《Tetrahedron letters》2019,60(43):151156
Several thiophene-based N^C ligands were synthesized. Strategically, a bromide was incorporated on the 2-position of the thiophene ring. When allowed to react with the platinum tetramethyl dimer, [Pt2Me4(µ-SMe2)2], platinum(IV) platinacycles were formed by oxidative addition of the C(sp2)-X bond. These platinum(IV) compounds were characterized by NMR and HRMS. The platinum (IV) compounds were subsequently subjected to thermolysis. A series of reactions occurred, including selective C-C reduction elimination and selective C-H oxidative addition, giving mixtures of platinum(II) products with varying degrees of regioselectivity. 相似文献
92.
Anca‐Elena Dascalu Alina Ghinet Muriel Billamboz Emmanuelle Lipka 《Electrophoresis》2019,40(15):1986-1991
CD‐CZE methods were developed for complete stereoisomeric separations of a series of six γ‐lactam analogues, of which some were neutral, or cationic depending on the background electrolyte nature. The tested cyclodextrin was the versatile sulfobutylether‐ β‐CD, used either in a phosphate buffer using capillaries dynamically coated with polyethylene oxide or in a borate buffer using uncoated capillaries. Long‐end and short‐end modes and concentration variations of chiral selectors allowed finding conditions of complete separation of four out of the six derivatives (i.e., 1 , 2 , 3, and 4 ) in short run times, confirming their broad range of applications. To separate the two last compounds, the highly sulfated‐ γ‐CD was examined as chiral selector in acidic phosphate conditions. The enantiomers of the γ‐lactam analogues 5 and 6 were baseline resolved with 5.5 and 4%, respectively as concentration in the buffer. 相似文献
93.
Osipov Dmitriy V. Artyomenko Alina A. Osyanin Vitaly A. Klimochkin Yuri N. 《Chemistry of Heterocyclic Compounds》2019,55(3):261-265
Chemistry of Heterocyclic Compounds - Reactions of 4Н-chromene-3-carbaldehydes and 1Н-benzo[f]chromene-3-carbaldehydes with 4-aminocoumarin were used to obtain a series of... 相似文献
94.
Structural Chemistry - The current work is focused on in silico modeling of COX-1 inhibitors with enhanced safety gastric profile. A 5-point pharmacophore model, atom-based 3D quantitative... 相似文献
95.
A binary mixture of oppositely charged particles with additional short-range attraction between like particles and short-range repulsion between different ones in the neighborhood of a substrate preferentially adsorbing the first component is studied by molecular dynamics simulations. The studied thermodynamic states correspond to an approach to the gas–crystal coexistence. Dependence of the near-surface structure, adsorption and selective adsorption on the strength of the wall–particle interactions and the gas density is determined. We find that alternating layers or bilayers of particles of the two components are formed, but the number of the adsorbed layers, their orientation and the ordered patterns formed inside these layers could be quite different for different substrates and gas density. Different structures are associated with different numbers of adsorbed layers, and for strong attraction the thickness of the adsorbed film can be as large as seven particle diameters. In all cases, similar amount of particles of the two components is adsorbed, because of the long-range attraction between different particles. 相似文献
96.
Application of ion mobility tandem mass spectrometry to compositional and structural analysis of glycopeptides extracted from the urine of a patient diagnosed with Schindler disease 下载免费PDF全文
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Cross-docking of inhibitors into CDK2 structures. 1 总被引:1,自引:0,他引:1
Predicting protein/ligand binding affinity is one of the most challenging computational chemistry tasks. Numerous methods have been developed to address this challenge, but they all have limitations. Failure to account for protein flexibility has been a shortcoming of many methods. In this cross-docking study the data set comprised 150 inhibitor complexes of the protein kinase CDK2. Gold and Glide performed well in terms of docking accuracy. The chance of cross-docking a ligand within a 2 A RMSD of its experimental pose was found to be 50%. Relative binding potency was not properly predicted from scoring functions, even though cross-docking of each inhibitor into each protein structure was performed and only scores of correctly docked ligands were considered. An accompanying paper (Voigt, J. H.; Elkin, C.; Madison, V. S. Duca, J. S. J. Chem. Inf. Model. 2008, 48, 669-678) covers cross-docking and docking accuracy from the perspective of using multiple protein structures. 相似文献