Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands-computational investigations.

ABSTRACT: Protein kinases control diversity of biochemical processes in human organism. Checkpoint 1 kinase (Chk1) is an important element of the checkpoint signalling pathways and is responsible for DNA damage repair. Hence, this kinase plays an essential role in cancer cells survival and has become an important target for anticancer agents. Our previous investigations showed that some arylsulphonyl indazole derivatives displayed anticancer effect in vitro. In the present study, in order to verify possibility of interactions of pyrazole and indazole derivatives with Chk1, we focused on the docking of selected tosyl derivatives of indazole and condensed pyrazole 1-7 to the Chk1 pocket, analysis of interactions involving optimized ligand-protein system using DFT formalism, and estimation of the inter

SUBMITTER: Czaja K 

PROVIDER: S-EPMC7235069 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature