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Updated: May 14, 2026
Single-molecule Manipulation of G-quadruplexes by Magnetic Tweezers
Published on: September 19, 2017
Computational tools in the discovery of new G-quadruplex ligands with potential anticancer activity
Daimel Castillo-González1, Gisselle Pérez-Machado, Federico Pallardó
1Department of Pharmacy, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba. daimelc@gmail.com
Abstract:
Guanine-rich sequences found at telomeres and oncogenes have the capacity to form G-quadruplex (G4) structures. It has been found a relationship between the ability to stabilizing G4 structures and anticancer activity. Guanine quadruplexes stabilization and its implication in cancer phenomena is a therapeutic target relatively recent. Computer-aided drug design has been a very useful tool for the search of new candidates. In last years, methodologies have improved with the development of the computational sciences. The hardware is also enhanced, new techniques are explored. NMR and X-ray information about different targets are discovered continually. The continuous augmentation of new powerful and comprehensive software's with this purpose is other significant factor that contributes to the discovering of new compounds. Nevertheless computer-aided drug design has not been vastly employed in the design of new compound with G4 stabilization activity. All things considered, this review will be focused on the influence of computational techniques on speeding up the discovery of new G4 ligands.
Insights
This review explores how computational techniques accelerate the discovery of new G-quadruplex (G4) ligands, which show promise for anticancer activity by stabilizing G4 structures.
Area of Science:
- Medicinal Chemistry
- Computational Biology
- Drug Discovery
Background:
- Guanine-rich sequences in telomeres and oncogenes can form G-quadruplex (G4) structures.
- Stabilizing G4 structures is linked to anticancer activity, presenting a recent therapeutic target.
- G4 stabilization is an emerging area in cancer research.
Purpose of the Study:
- To review the influence of computational techniques on accelerating the discovery of G4 ligands.
- To highlight the role of advanced computational methods in identifying potential anticancer drugs.
- To emphasize the underutilization of computer-aided drug design for G4 ligand discovery.
Main Methods:
- Review of computational techniques and software advancements in drug design.
- Analysis of the impact of improved hardware and exploration of new techniques.
- Integration of Nuclear Magnetic Resonance (NMR) and X-ray crystallography data.
Main Results:
- Computational sciences and enhanced hardware have significantly improved drug design methodologies.
- Continuous discovery of NMR and X-ray data provides valuable insights for target identification.
- Advanced software facilitates the discovery of novel compounds with G4 stabilization potential.
Conclusions:
- Computer-aided drug design, though powerful, is underutilized for discovering G4 stabilizing compounds.
- Computational techniques are crucial for expediting the identification of new G4 ligands.
- Further application of computational approaches can significantly advance G4-targeted cancer therapy.
