Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design was written by Oum, Yoon Hyeun;Kell, Steven A.;Yoon, Younghyoun;Liang, Zhongxing;Burger, Pieter;Shim, Hyunsuk. And the article was included in European Journal of Medicinal Chemistry in 2020.Product Details of 271-29-4 This article mentions the following:
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. In the experiment, the researchers used many compounds, for example, 1H-Pyrrolo[2,3-c]pyridine (cas: 271-29-4Product Details of 271-29-4).
1H-Pyrrolo[2,3-c]pyridine (cas: 271-29-4) belongs to indole derivatives. The indole subunit is an almost ubiquitous component of biologically active natural products, and its study has been the focus of research for decades. In addition to indole, the strain-release chemistry worked for numerous substrates including amines, alcohols, thiols, carboxylic acids, imidazoles, and pyrazoles.Product Details of 271-29-4
Referemce:
Indole alkaloid derivatives as building blocks of natural products from聽Bacillus thuringiensis聽and聽Bacillus velezensis聽and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles