Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers was written by Dolbois, Aymeric;Batiste, Laurent;Wiedmer, Lars;Dong, Jing;Brutsch, Manuela;Huang, Danzhi;Deerain, Nicholas M.;Spiliotopoulos, Dimitrios;Cheng-Sanchez, Ivan;Laul, Eleen;Nevado, Cristina;Sledz, Pawel;Caflisch, Amedeo. And the article was included in ACS Medicinal Chemistry Letters in 2020.Name: 4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid This article mentions the following:
Small mol. ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of mol. dynamics and protein crystallog. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain. In the experiment, the researchers used many compounds, for example, 4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid (cas: 149057-19-2Name: 4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid).
4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid (cas: 149057-19-2) belongs to piperazine derivatives. Piperazine was first introduced as an anthelmintic in 1953. Piperazine compounds mediate their anthelmintic action by generally paralyzing parasites, allowing the host body to easily remove or expel the invading organism. Although many piperazine derivatives occur naturally, piperazine itself can be synthesized by reacting alcoholic ammonia with 1,2-dichloroethane, by the action of sodium and ethylene glycol on ethylene diamine hydrochloride, or by reduction of pyrazine with sodium in ethanol.Name: 4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics