Computed Properties of C6H5Br2NIn 2020 ,《Stafia-1: a STAT5a-Selective Inhibitor Developed via Docking-Based Screening of in Silico O-Phosphorylated Fragments》 was published in Chemistry – A European Journal. The article was written by Natarajan, Kalaiselvi; Mueller-Klieser, Daniel; Rubner, Stefan; Berg, Thorsten. The article contains the following contents:
We present a new approach for the identification of inhibitors of phosphorylation-dependent protein-protein interaction domains, in which phenolic fragments are adapted by in silico O-phosphorylation before docking-based screening. From a database of 10 369 180 compounds, we identified 85 021 natural product-derived phenolic fragments, which were virtually O-phosphorylated and screened for in silico binding to the STAT3 SH2 domain. Nine screening hits were then synthesized, eight of which showed a degree of in vitro inhibition of STAT3. After anal. of its selectivity profile, the most potent inhibitor was then developed to Stafia-1, the first small mol. shown to preferentially inhibit the STAT family member STAT5a over the close homolog STAT5b. A phosphonate prodrug based on Stafia-1 inhibited STAT5a with selectivity over STAT5b in human leukemia cells, providing the first demonstration of selective in vitro and intracellular inhibition of STAT5a by a small-mol. inhibitor. The experimental process involved the reaction of 3,5-Dibromoaniline(cas: 626-40-4Computed Properties of C6H5Br2N)
3,5-Dibromoaniline(cas: 626-40-4) belongs to anime. In organic chemistry, amines are compounds and functional groups that contain a basic nitrogen atom with a lone pair. Amines are formally derivatives of ammonia (NH3), wherein one or more hydrogen atoms have been replaced by a substituent such as an alkyl or aryl group (these may respectively be called alkylamines and arylamines; amines in which both types of substituent are attached to one nitrogen atom may be called alkylarylamines).Computed Properties of C6H5Br2N
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary