Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3395-91-3, is researched, SMILESS is O=C(OC)CCBr, Molecular C4H7BrO2Journal, Article, European Journal of Medicinal Chemistry called Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design, Author is Oum, Yoon Hyeun; Kell, Steven A.; Yoon, Younghyoun; Liang, Zhongxing; Burger, Pieter; Shim, Hyunsuk, the main research direction is antiinflammatory CXCR4 chemokine modulator ligand shape similarity docking MDS; C-X-C chemokine receptor type 4 (CXCR4); Chemokine modulator; Ligand shape similarity; Molecular docking; Molecular dynamics; Structure-based drug design.SDS of cas: 3395-91-3.
The C-X-C chemokine receptor type 4 (CXCR4) is a potential therapeutic target for HIV infection, metastatic cancer, and inflammatory autoimmune diseases. In this study, we screened the ZINC chem. database for novel CXCR4 modulators through a series of in silico guided processes. After evaluating the screened compounds for their binding affinities to CXCR4 and inhibitory activities against the chemoattractant CXCL12, we identified a hit compound (ZINC 72372983) showing 100 nM affinity and 69% chemotaxis inhibition at the same concentration (100 nM). To increase the potency of our hit compound, we explored the protein-ligand interactions at an at. level using mol. dynamics simulation which enabled us to design and synthesize a novel compound (Z7R) with nanomolar affinity (IC50 = 1.25 nM) and improved chemotaxis inhibition (78.5%). Z7R displays promising anti-inflammatory activity (50%) in a mouse edema model by blocking CXCR4-expressed leukocytes, being supported by our immunohistochem. study.
《Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound(Methyl 3-bromopropanoate)SDS of cas: 3395-91-3.
Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem