New Advances in Chemical Research, April 2021. Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. COA of Formula: https://www.ambeed.com/products/54623-25-5.html54623-25-5, Name is 2,3,5-Tri-O-benzyl-D-ribose, SMILES is O=C[C@@H]([C@@H]([C@@H](COCC1=CC=CC=C1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3, 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.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 54623-25-5. COA of Formula: https://www.ambeed.com/products/54623-25-5.html.
Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem