Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking

Dik Lung Ma; Tat Shing Lai; Fung Yi Chan; Wai Hong Chung; R. Abagyan; Yun Chung Leung; Kwok Yin Wong

doi:10.1002/cmdc.200700342

Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking

Dik Lung Ma^*, Tat Shing Lai, Fung Yi Chan, Wai Hong Chung, R. Abagyan, Yun Chung Leung, Kwok Yin Wong^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

47 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	881-884
Number of pages	4
Journal	ChemMedChem
Volume	3
Issue number	6
DOIs	https://doi.org/10.1002/cmdc.200700342
Publication status	Published - 16 Jun 2008

Scopus Subject Areas

Biochemistry
Molecular Medicine
Pharmacology
Drug Discovery
Pharmacology, Toxicology and Pharmaceutics(all)
Organic Chemistry

User-Defined Keywords

DNA
G-quadruplexes
High-throughput docking
Ligands
Selectivity

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10.1002/cmdc.200700342

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abstract = "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.",

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AU - Chan, Fung Yi

AU - Chung, Wai Hong

AU - Abagyan, R.

AU - Leung, Yun Chung

AU - Wong, Kwok Yin

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AB - 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.

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KW - High-throughput docking

KW - Ligands

KW - Selectivity

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Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking

Abstract

Scopus Subject Areas

User-Defined Keywords

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