期刊
LETTERS IN DRUG DESIGN & DISCOVERY
卷 6, 期 8, 页码 579-584出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/157018009789353455
关键词
Chk-1; Docking; Drug Design; Oncology; Pyranopyrazoles; Glide
资金
- Department of Science and Technology [SR/S5/GC-22/2007]
- University Grants Commission, New Delhi, Government of India [32-238/2006SR]
Checkpoint-1 kinase plays an important role in the G(2)M cell cycle control, therefore its inhibition by small molecules is of great therapeutic interest in oncology. In this paper, we have reported the virtual screening of an in-house library of 2499 pyranopyrazole derivatives against the ATP-binding site of Chk1 kinase using Glide 5.0 program, which resulted in six hits. All these ligands were docked into the site forming most crucial interactions with Cys87, Glu91 and Leu15 residues. From the observed results these ligands are suggested to be potent inhibitors of Chk1 kinase with sufficient scope for further elaboration.
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