title: In silico screening of quadruplex-binding ligands.
abstract: Recent advances in computational processing power and molecular docking algorithms have facilitated the development of computer-aided methods for the rapid and efficient discovery of G-quadruplex-interacting molecules. In this article, we provide an introductory framework for the methodology of in silico screening for the identification of novel DNA G-quadruplex ligands from chemical libraries. We discuss aspects of model construction, database selection and molecular docking techniques, and highlight representative examples from this field. Finally, we offer a perspective on the potential application of in silico techniques for the discovery of RNA G-quadruplex-binding ligands in the future.
authors.affiliation: Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China. edmondma@hkbu.edu.hk
authors.forename: Dik-Lung
authors.initials: DL
authors.lastname: Ma
authors.forename: Victor Pui-Yan
authors.initials: VP
authors.lastname: Ma
authors.forename: Daniel Shiu-Hin
authors.initials: DS
authors.lastname: Chan
authors.forename: Ka-Ho
authors.initials: KH
authors.lastname: Leung
authors.forename: Hai-Jing
authors.initials: HJ
authors.lastname: Zhong
authors.forename: Chung-Hang
authors.initials: CH
authors.lastname: Leung
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D017076:Computer-Aided Design; D004247:DNA / Q000737:chemistry*; D054856:G-Quadruplexes; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D012313:RNA / Q000737:chemistry*; D054852:Small Molecule Libraries
chemical_list: D008024:Ligands; D054852:Small Molecule Libraries; D012313:RNA; D004247:DNA