Electric Literature of 873-83-6, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 873-83-6, Name is 6-Aminopyrimidine-2,4(1H,3H)-dione, SMILES is O=C1NC(C=C(N)N1)=O, belongs to pyrimidines compound. In a article, author is Lautala, Saara, introduce new discover of the category.
Rigorous Computational Study Reveals What Docking Overlooks: Double Trouble from Membrane Association in Protein Kinase C Modulators
Increasing protein kinase C (PKC) activity is of potential therapeutic value. Its activation involves an interaction between the C1 domain and diacylglycerol (DAG) at intracellular membrane surfaces; DAG mimetics hold promise as new drugs. We previously developed the isophthalate derivative HMI-1a3, an effective but highly lipophilic (clogP = 6.46) DAG mimetic. Although a less lipophilic pyrimidine analog, PYR-IgP (clogP = 3.30), gave positive results in computational docking, it unexpectedly presented greatly diminished binding to PKC in vitro. Through more rigorous computational molecular modeling, we reveal that, unlike HMI-1a3, PYR-1gP forms an intramolecular hydrogen bond, which both obstructs binding and reorients PYR-1gP in the membrane in a fashion that prevents it from correctly accessing the PKC C1 domain. Our results highlight the great value of molecular dynamics simulations as a key component for the drug design process of ligands targeting weakly membrane-associated proteins, where simulation in the relevant membrane environment is crucial for obtaining biologically applicable results.
Electric Literature of 873-83-6, The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction.I hope my blog about 873-83-6 is helpful to your research.
Reference:
Pyrimidine | C4H4N2 – PubChem,
,Pyrimidine – Wikipedia