15884-86-3Relevant articles and documents
Discovery of novel nonpeptide small-molecule NRP1 antagonists: Virtual screening, molecular simulation and structural modification
Peng, Kewen,Li, Yu,Bai, Ying,Jiang, Teng,Sun, Huiyong,Zhu, Qihua,Xu, Yungen
, (2019/11/29)
Multifaceted roles of vascular endothelial growth factor (VEGF)-neuropilin-1 (NRP1) interaction have been implicated in cancer, but reports on small-molecule inhibitors of VEGF-NRP1 interaction are scarce. Herein, we describe the identification of 1, a novel nonpeptide small-molecule NRP1 antagonist with moderate activity via structure-based virtual screening. Ensemble docking and molecular dynamics (MD) simulations of 1 were carried out and an interesting binding model was obtained. We found that the “aromatic box” enclosed by Tyr297, Trp301 and Tyr353 of NRP1 is critical for NRP1-1 binding. Further structure modification of 1 based on the binding model derived from MD simulations resulted in the identification of 12a with significantly improved activity.
CERTAIN NITROGEN HETEROCYCLIC ISOTHIOCYANATE ESTERS
-
, (2008/06/13)
Process for preparing thioureas by treating isothiocyanates with ammonia and alkylamines. A specific product is N-methyl-N'-2-((5-methyl-4-imidazolyl)methylthio)ethyl!thiourea, useful as a histamine H. sub.2-antagonist.
IMIDAZOLE ALKYLAMINOETHYLENE COMPOUNDS
-
, (2008/06/13)
The compounds are ethylene derivatives which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A compound of this invention is 1-nitro-2-methylamino-2-2-((4-methyl-5-imidazolyl)methylthio)-ethylamino!ethylene.