Ajani, Haresh; Jansa, Josef; Kopruluoglu, Cemal; Hobza, Pavel; Krystof, Vladimir; Lycka, Antonin; Lepsik, Martin published an article in 2018, the title of the article was Imidazo[1,2-c]pyrimidin-5(6H)-one as a novel core of cyclin-dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring.Related Products of 55662-66-3 And the article contains the following content:
We report on the synthesis, activity testing, docking, and quantum mech. scoring of novel imidazo[1,2-c]pyrimidin-5(6H)-one scaffold for cyclin-dependent kinase 2 (CDK2) inhibition. A series of 26 compounds substituted with aromatic moieties at position 8 has been tested in in vitro enzyme assays and shown to inhibit CDK2. 2D structure-activity relationships have ascertained that small substituents at position 8 (up to the size of naphtyl or methoxyphenyl) generally lead to single-digit micromolar IC50 values, whereas bigger substituents (substituted biphenyls) decreased the compounds’ activities. The binding modes of the compounds obtained using Glide docking have exhibited up to 2 hinge-region hydrogen bonds to CDK2 and differed in the orientation of the inhibitor core and the placement of the 8-substituents. Semiempirical quantum mechanics-based scoring identified probable favorable binding modes, which will serve for future structure-based design and synthetic optimization of substituents of the heterocyclic core. In summary, we have identified a novel core for CDK2 inhibition and will explore it further to increase the potencies of the compounds and also monitor selectivities against other protein kinases. The experimental process involved the reaction of Imidazo[1,2-c]pyrimidin-5(6H)-one(cas: 55662-66-3).Related Products of 55662-66-3
The Article related to cyclin dependent kinase 2 quantum mech scoring, binding mode, physics-based scoring, protein-ligand binding, Pharmacology: Structure-Activity and other aspects.Related Products of 55662-66-3
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem