Identification of novel BRAF kinase inhibitors with structure-based virtual screening

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VRAF murine sarcoma viral oncogene homologue B1 (BRAF) kinase has proved to be a promising target for the development of therapeutics for the treatment of a variety of human cancers. Here, we report the first example of a successful application of the structure-based virtual screening to identify novel BRAF inhibitors. These inhibitors have desirable physicochemical properties as a drug candidate, and compound 1 revealed a submicromolar binding affinity (0.7 mu M). Therefore, they may serve as promising lead compounds for further development by structure-activity relationship (SAR) studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of BRAF are discussed in detail. (C) 2011 Elsevier Ltd. All rights reserved.
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Issue Date
2011-10
Language
English
Article Type
Article
Keywords

B-RAF KINASE; METASTATIC MELANOMA; GENETIC ALGORITHM; DISCOVERY; CARCINOMA; MUTATIONS; CANCER; POTENT

Citation

BIOORGANIC MEDICINAL CHEMISTRY LETTERS, v.21, no.19, pp.5753 - 5756

ISSN
0960-894X
URI
http://hdl.handle.net/10203/97881
Appears in Collection
CH-Journal Papers(저널논문)
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