Identification of a selective G-quadruplex DNA binder using a multistep virtual screening approach

To efficiently identify small molecules binding to a G-quadruplex structure while avoiding binding to duplex DNA, we performed a multistep structure-based virtual screening by simultaneously taking into account G-quadruplex DNA and duplex DNA. Among the 13 compounds selected, one outstanding ligand...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 51; no. 1; pp. 198 - 201
Main Authors Hou, Jin-Qiang, Chen, Shuo-Bin, Zan, Li-Peng, Ou, Tian-Miao, Tan, Jia-Heng, Luyt, Leonard G, Huang, Zhi-Shu
Format Journal Article
LanguageEnglish
Published England 04.01.2015
Subjects
Binders
Binding
Binding Sites
Competition
Deoxyribonucleic acid
DNA - chemistry
Fluorescence Resonance Energy Transfer
Fretting
G-Quadruplexes
Ligands
Molecular Dynamics Simulation
Molecular structure
Nucleic Acid Conformation
Promoter Regions, Genetic
Proto-Oncogene Proteins c-myc - genetics
Screening
Small Molecule Libraries - chemistry
Small Molecule Libraries - metabolism
Surface Plasmon Resonance
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Summary:To efficiently identify small molecules binding to a G-quadruplex structure while avoiding binding to duplex DNA, we performed a multistep structure-based virtual screening by simultaneously taking into account G-quadruplex DNA and duplex DNA. Among the 13 compounds selected, one outstanding ligand shows significant selectivity for G-quadruplex binding as determined using SPR, FRET-based competition and luciferase activity assay.
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ISSN:1359-7345
1364-548X
DOI:10.1039/c4cc06951j