New Advances in Chemical Research, May 2021. Related Products of 2682-49-7, Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction by binding to a specific portion of an enzyme and thus slowing or preventing a reaction from occurring. In a document type is Article, and a compound is mentioned, 2682-49-7, Thiazolidin-2-one, introducing its new discovery.
Bromodomain-containing protein 4 (BRD4) is a member of the bromodomain and extra-terminal domain (BET) family of proteins. It epigentically regulates the transcription of growth-promoting genes and has become an attractive target for the development of anticancer and anti-inflammatory agents. In the current study, we performed an in silico screening of a small-molecule chemical library against the acetyl?lysine binding site of the first bromodomain (BD1) in BRD4 protein. Potential inhibitors identified through virtual screening were further studied through molecular dynamics simulations, water entrapment analysis and Molecular Mechanics (MM)/Poisson?Boltzmann surface area (PBSA) binding free energy calculations. Many of the identified compounds exhibit better G-score (?11.64 kcal?mol?1 to ?10.31 kcal?mol?1) and predicted binding affinity (?9.66 kcal?mol?1 to ?6.63 kcal?mol?1) values towards BRD4-BD1 than that of the reference compound (+)-JQ1. Molecular dynamics simulation studies show that in free-form BRD4 the reported conserved water molecules are not retained at their specific positoins due to flexibiliy in the ZA-loop. In BRD4?ligand complexes the number and positions of conserved water molecules depends on the bound ligand. Identified potential inhibitors bind stably at the acetyl?lysine binding pocket of BRD4 and form direct and water-mediated hydrogen bonds with higher occupancy which may contribute to ligand specificity towards BRD4-BD1. Further, through MM/PBSA we calculated the binding free energies of selected compounds, which shows that they have comparable energies to that of (+)-JQ1, while NSC744713 shows better binding free energy.
Because enzymes can increase reaction rates by enormous factors and tend to be very specific, Related Products of 2682-49-7, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about Related Products of 2682-49-7
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Quinuclidine – Wikipedia,
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