Elkamhawy, Ahmed published the artcileOptimization study towards more potent thiazolidine-2,4-dione IKK-β modulator: Synthesis, biological evaluation and in silico docking simulation, Application of 4-(4-Chlorophenoxy)benzaldehyde, the main research area is arylidene methylpiperazinylbutoxyphenyl thiazolidinedione diastereoselective preparation IKK inhibition SAR docking; IKK-β modulator; Molecular docking; NF-κB signaling pathway; Thiazolidine-2,4-dione.
A novel class of thiazolidine-2,4-diones I [R1 = 3-imidazol-1-ylphenyl, 5-phenylthiophen-2-yl, 4-chlorophenoxyphenyl, etc.] as structurally novel modulators for IKK-β was identified. A hit optimization study via analog synthesis strategy aiming to acquire more potent derivatives, probe the structure activity relationship (SAR) and get reasonable explanations for the elicited IKK-β inhibitory activities though an in-silico docking simulation study was reported. Accordingly, a new series of eighteen thiazolidine-2,4-dione derivatives was rationally synthesized, identified with different spectroscopic techniques and biol. evaluated as noteworthy IKK-β potential modulators. Successfully, new IKK-β potent modulators were obtained, including the most potent analog up-to-date I [R1 = 4-chlorophenoxyphenyl] with IC50 value of 260 nM. A detailed structure activity relationship (SAR) was discussed and a mechanistic study for I [R1 = 4-chlorophenoxyphenyl] was carried out indicating its irreversible inhibition mode with IKK-β (Kinact value = 0.01 (min-1)). Furthermore, the conducted in-silico simulation study provided new insights for the binding modes of this novel class of modulators with IKK-β.
Bioorganic Chemistry published new progress about Aryl aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 61343-99-5 belongs to class chlorides-buliding-blocks, name is 4-(4-Chlorophenoxy)benzaldehyde, and the molecular formula is C13H9ClO2, Application of 4-(4-Chlorophenoxy)benzaldehyde.
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Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics