Cellular Fingerprints: A Novel Approach Using Large-Scale Cancer Cell Line Data for the Identification of Potential Anticancer Agents

被引：8

作者：

Fuellbeck, Melanie ^{[1
]}

Dunkel, Mathias ^{[1
]}

Hossbach, Julia ^{[1
]}

Daniel, Peter T. ^{[2
,3
]}

Preissner, Robert ^{[1
]}

机构：

[1] Charite, Inst Physiol, Struct Bioinformat Grp, D-14195 Berlin, Germany

[2] Charite, Dept Hematol Oncol & Tumor Immunol, D-13125 Berlin, Germany

[3] Max Delbruck Ctr Mol Med, D-13092 Berlin, Germany

来源：

CHEMICAL BIOLOGY & DRUG DESIGN | 2009年 / 74卷 / 05期

关键词：

apoptosis; cancer; cellular fingerprint; in silico screening; Lipinski's-Rule-of-Five; BETULINIC ACID; APOPTOSIS; SIMILARITY; BAX; 2D;

D O I：

10.1111/j.1747-0285.2009.00883.x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The cellular fingerprint, a novel in silico screening approach, was developed to identify new biologically active compounds in combination with structural fingerprints. To this end, high-throughput screening (HTS) data from the National Cancer Institute have been used. To validate this method, we have selected the proapoptotic, natural compound betulinic acid (BA). Because of its antiproliferative effect on a variety of cancer cell lines, the identification of novel BA analogs is of great interest. Novel analogs have been identified and validated in different apoptosis assays. In addition, the novel approach exhibited a strong correlation between structural similarity and biological activity, so that it offers enormous potential for the identification of novel biologically active compounds.

引用

页码：439 / 448

页数：10

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