Discovery of a Drug-Like G-Quadruplex Binding Ligand by High-Throughput Docking

A new G‐quadruplex binding ligand, namely 1H‐pyrazole‐3‐carboxy‐4‐methyl‐5‐phenyl‐(1H‐indol‐3‐ylmethylene)hydrazide, was identified from a database of 100 000 drug‐like compounds by in silico high‐throughput docking. This compound was demonstrated experimentally to be an effective stabilizer of G‐qu...

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Bibliographic Details
Published in:ChemMedChem 2008-06, Vol.3 (6), p.881-884
Main Authors: Ma, Dik-Lung, Lai, Tat-Shing, Chan, Fung-Yi, Chung, Wai-Hong, Abagyan, R., Leung, Yun-Chung, Wong, Kwok-Yin
Format: Article
Language:English
Subjects:
Antineoplastic Agents - chemistry
Antineoplastic Agents - pharmacology
Binding Sites
Binding, Competitive
Circular Dichroism
Computer Simulation
Databases as Topic
DNA
DNA - drug effects
Drug Design
Drug Screening Assays, Antitumor
Fluorescence Resonance Energy Transfer
G-quadruplexes
G-Quadruplexes - drug effects
high-throughput docking
Hydrazones - chemistry
Hydrazones - pharmacology
Ligands
Models, Molecular
Nucleic Acid Conformation - drug effects
Pyrazoles - chemistry
Pyrazoles - pharmacology
selectivity
Structure-Activity Relationship
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Summary:A new G‐quadruplex binding ligand, namely 1H‐pyrazole‐3‐carboxy‐4‐methyl‐5‐phenyl‐(1H‐indol‐3‐ylmethylene)hydrazide, was identified from a database of 100 000 drug‐like compounds by in silico high‐throughput docking. This compound was demonstrated experimentally to be an effective stabilizer of G‐quadruplex DNA; it exhibits high selectivity for G‐quadruplex over duplex DNA.
ISSN:1860-7179
1860-7187
DOI:10.1002/cmdc.200700342