Vettorazzi, Marcela published the artcileAn integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors, Quality Control of 39546-32-2, the publication is European Journal of Medicinal Chemistry (2017), 461-481, database is CAplus and MEDLINE.
Sphingosine kinase 1 (SphK1), the enzyme that produces the bioactive sphingolipid metabolite, sphingosine-1-phosphate, is a promising new mol. target for therapeutic intervention in cancer and inflammatory diseases. In view of its importance, the main objective of this work was to find new and more potent inhibitors for this enzyme possessing different structural scaffolds than those of the known inhibitors. The authors’ theor. and exptl. study has allowed the authors to identify two new structural scaffolds (three new compounds), which could be used as starting structures for the design and then the development of new inhibitors of SphK1. The authors’ study was carried out in different steps: virtual screening, synthesis, bioassays and mol. modeling. From the results, the authors propose a new dihydrobenzo[b]pyrimido[5,4-f]azepine and two alkyl{3-/4-[1-hydroxy-2-(4-arylpiperazin-1-yl)ethyl]phenyl}carbamates as initial structures for the development of new inhibitors. In addition, the authors’ mol. modeling study using QTAIM calculations, allowed the authors to describe in detail the mol. interactions that stabilize the different Ligand-Receptor complexes. Such analyses indicate that the cationic head of the different compounds must be refined to obtain an increase in the binding affinity of these ligands.
European Journal of Medicinal Chemistry published new progress about 39546-32-2. 39546-32-2 belongs to piperidines, auxiliary class Piperidine,Amine,Amide, name is Piperidine-4-carboxamide, and the molecular formula is C8H11NO, Quality Control of 39546-32-2.
Referemce:
https://en.wikipedia.org/wiki/Piperidine,
Piperidine | C5H11N – PubChem