You could be based in a university, combining chemical research with teaching; in a pharmaceutical company, working on developing and trialing new drugs; helping to ensure national healthcare provision keeps pace with new discoveries. Name: Disodium UDP-glucose28053-08-9, Name is Disodium UDP-glucose, SMILES is O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)OP([O-])(OP([O-])(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=CC(NC3=O)=O)=O)=O.[Na+].[Na+], belongs to dioxole compound. In a article, author is Wang, Qiang, introduce new discover of the category.
BB-83698 is a first potent inhibitor of peptide deformylase in this novel class to enter clinical trials. In this study, automated docking, molecular dynamics simulation and binding free energy calculations with the linear interaction energy (LIE) method are first applied to investigate the binding of BB-83698 to the peptide deformylase from Bacillus stearothermophilus. The lowest docking energy structure from each cluster is selected as different representative binding modes. Compared with the experimental data, the results show that the binding of BB-83698 in Mode I is the most stable, with a binding free energy of -41.35 kJ/mol. The average structure of the Mode I complex suggests, that inhibitor interacts with Ilc59 and Gly109 by hydrogen bond interaction and with Pro47, Pro57, Ile59 and Leul46 by hydrophobic interaction are essential or the activity of BB-83698. Mode 2 represents a new binding mode. Additionally, if the hydrophilic group is introduced to the benzo-[1,3]-dioxole ring, the binding affinity of BB-83698 to the peptide deformylase from B. stearothermophilus will be greatly improved. (c) 2008 Elsevier B.V. All rights reserved.
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Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem