Design, synthesis novel Pyrazolopyridine derivatives and CREBBP bromodomain inhibitors docking and molecular dynamics

The overall synthetic approach was used to prepare a series of novel compounds pyrazolopyridine. Because of its high efficiency and selectiveness, the combined molecules of anticancer agents have attracted considerable interest. IC50 values were determined against cell line U937, the results obtained have the potential effects against cancer cell line. The cell potency of cell line best compounds 4a IC50 = 62.5 & micro;M, 5a IC50 = 62.5 & micro;M, 4b IC50 = 31.2 & micro;M, 4e IC50 = 31.2 & micro;M), selectivity, and in vivo. Further, the molecular docking studies discovered that substituted pyrazolo[4,3-c]pyridine derivatives are good anticancer activities in the medicinal field. These compounds have potential new frameworks for the advancement of cancer therapy through simpler synthesis and substantial biological activity. In the cancer lines and vivo compound 4f was shown to be anticancer effect corresponding to antitumor activity of an AML type cancer. Molecular docking with the ligands, the RMSD value was calculated, the protein with the least RMSD was found to be 5KTU screening with 20 small molecules. (c) 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Mechanical, Electronics and Computer Engineering 2020: Materials Science.