Computational tools in the discovery of new G-quadruplex ligands with potential anticancer activity.
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.
Department of Pharmacy, Central University of Las Villas, Santa Clara 54830, Villa Clara, Cuba. daimelc@gmail.com
Daimel
D
Castillo-González
Gisselle
G
Pérez-Machado
Federico
F
Pallardó
Teresa-María
TM
Garrigues-Pelufo
Miguel-Angel
MA
Cabrera-Pérez
D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery; D054856:G-Quadruplexes; D006147:Guanine / Q000737:chemistry; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D009369:Neoplasms / Q000188:drug therapy / Q000235:genetics / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D019098:Telomerase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000235:genetics; D016615:Telomere / Q000737:chemistry / Q000187:drug effects / Q000235:genetics
D000970:Antineoplastic Agents; D008024:Ligands; D006147:Guanine; C509186:TERT protein, human; D019098:Telomerase