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Combined pharmacophore modeling, docking, and 3D-QSAR studies of PLK1 inhibitors.

Abstract：

:Polo-like kinase 1, an important enzyme with diverse biological actions in cell mitosis, is a promising target for developing novel anticancer drugs. A combined molecular docking, structure-based pharmacophore modeling and three-dimensional quantitative structure-activity relationship (3D-QSAR) study was performed on a set of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as PLK1 inhibitors. The common substructure, molecular docking and pharmacophore-based alignment were used to develop different 3D-QSAR models. The comparative molecular field analysis (CoMFA) and comparative molecule similarity indices analysis (CoMSIA) models gave statistically significant results. These models showed good q(2) and r(2) (pred) values and revealed a good response to test set validation. All of the structural insights obtained from the 3D-QSAR contour maps are consistent with the available crystal structure of PLK1. The contour maps obtained from the 3D-QSAR models in combination with the structure based pharmacophore model help to better interpret the structure-activity relationship. These satisfactory results may aid the design of novel PLK1 inhibitors. This is the first report on 3D-QSAR study of PLK1 inhibitors.

journal_name

Int J Mol Sci

journal_title

International journal of molecular sciences

authors

Lu S,Liu HC,Chen YD,Yuan HL,Sun SL,Gao YP,Yang P,Zhang L,Lu T

doi

10.3390/ijms12128713

subject

Has Abstract

pub_date

2011-01-01 00:00:00

pages

8713-39

issue

12

issn

1422-0067

pii

ijms-12-08713

journal_volume

12

pub_type

杂志文章

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