A DNA-triplex stabilizing purine (8-aminoguanine) is designed based on mole
cular modeling and synthesized, The substitution of guanine by 8-aminoguani
ne largely stabilizes the tripler both at neutral and acidic pH, as suggest
ed by molecular dynamics and thermodynamic integration calculations, and de
monstrated by melting experiments, NMR experiments confirm the tripler-stab
ilizing properties of 8-aminoguanine and demonstrate that few changes are f
ound in the structure of the tripler due to the presence of this modified b
ase.