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Identification of Novel Polo‐like Kinase 1 Inhibitors by a Hybrid Virtual Screening
Author(s) -
Lu Shuai,
Sun ShanLiang,
Liu HaiChun,
Chen YaDong,
Yuan HaoLiang,
Gao YiPing,
Yang Pei,
Lu Tao
Publication year - 2012
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2012.01412.x
Subject(s) - polo like kinase , pharmacophore , kinase , cytokinesis , aurora kinase , docking (animal) , virtual screening , plk1 , chemistry , mitosis , computational biology , biochemistry , biology , microbiology and biotechnology , cell , cell cycle , cell division , medicine , nursing
Polo‐like kinase 1 is an important and attractive oncological target that plays a key role in mitosis and cytokinesis. A combined pharmacophore‐ and docking‐based virtual screening was performed to identify novel polo‐like kinase 1 inhibitors. A total of 34 hit compounds were selected and tested in vitro , and some compounds showed inhibition of polo‐like kinase 1 and human tumor cell growth. The most potent compound ( 66 ) inhibited polo‐like kinase 1 with an IC 50 value of 6.99 μ m . The docked binding models of two hit compounds were discussed in detail. These compounds contained novel chemical scaffolds and may be used as foundations for the development of novel classes of polo‐like kinase 1 inhibitors.