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Discovery of a Drug‐Like G‐Quadruplex Binding Ligand by High‐Throughput Docking
Author(s) -
Ma DikLung,
Lai TatShing,
Chan FungYi,
Chung WaiHong,
Abagyan R.,
Leung YunChung,
Wong KwokYin
Publication year - 2008
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200700342
Subject(s) - chemistry , in silico , docking (animal) , combinatorial chemistry , g quadruplex , ligand (biochemistry) , drug discovery , dna , selectivity , duplex (building) , stereochemistry , drug , computational biology , biochemistry , pharmacology , biology , receptor , gene , medicine , nursing , catalysis
A new G‐quadruplex binding ligand , namely 1 H ‐pyrazole‐3‐carboxy‐4‐methyl‐5‐phenyl‐(1 H ‐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.