Product Details of 109-01-3In 2021 ,《Synthesis and characterization of new potent TLR7 antagonists based on analysis of the binding mode using biomolecular simulations》 appeared in European Journal of Medicinal Chemistry. The author of the article were Pal, Sourav; Paul, Barnali; Bandopadhyay, Purbita; Preethy, Nagothy; Sarkar, Dipika; Rahaman, Oindrila; Goon, Sunny; Roy, Swarnali; Ganguly, Dipyaman; Talukdar, Arindam. The article conveys some information:
Aberrant activation of the endosomal Toll-like receptor 7 (TLR7) has been implicated in myriad autoimmune diseases and is an established therapeutic target in such conditions. Development of diverse TLR7 antagonists is mainly accomplished through random screening. To correlate human TLR7 (hTLR7) antagonistic activity with the structural features in different chemotypes, a hypothetical binding model is derived based on mol. docking anal. along with mol. dynamics (MD) simulations study. The binding hypothesis revealed different pockets, grooves and a central cavity where ligand-receptor interaction with specific residues through hydrophobic and hydrogen bond interactions take place, which correlate with TLR7 antagonistic activity, thus paving the way for rational design using varied chemotypes. Based on the structural insight thus gained, TLR7 antagonists with quinazoline, e.g., I were designed to understand the effect of engagement of these pockets as well as boundaries of the chem. space associated with them. The newly synthesized most potent hTLR7 antagonist, e.g., I, showed IC50 value of 1.03 ± 0.05μM and was validated by performing primary assay in human plasmacytoid dendritic cells (pDC) (ICpDC50: 1.42μM). The biol. validation of the synthesized mols. was performed in TLR7-reporter HEK293 cells as well as in human plasmacytoid dendritic cells (pDCs). This study provides a rational design approach, thus facilitating further development of novel small mol. hTLR7 antagonists based on different chem. scaffolds. After reading the article, we found that the author used 1-Methylpiperazine(cas: 109-01-3Product Details of 109-01-3)
1-Methylpiperazine(cas: 109-01-3) can be used as mimic template in the preparation of molecularly imprinted microspheres (MIMs). It was also used to prepare the difunctional strong anion-exchange stationary phase from a 1,4-diazacyclohexane derivative..Product Details of 109-01-3
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