Table 1 The energy parameters (in kJ/mol) of interaction of the studied structures with DNA double helix
Structure | The energy parameters | ||||
---|---|---|---|---|---|
FreE | Cntc | Hbnd | Bump | Int | |
The binding with a large groove | |||||
HL1 | −1.8 | −34.8 | −0.4 | 1.4 | 4.0 |
HL2 | −3.6 | −41.7 | −1.8 | 1.6 | 3.7 |
HL1 + C60 | −20.3 | −70.5 | −1.1 | 7.8 | 3.1 |
HL2 + C60 | −20.3 | −66.8 | 0.0 | 6.5 | 3.9 |
The binding with a small groove | |||||
HL1 | −4.9 | −49.0 | −2.7 | 3.9 | 4.8 |
HL2 | −4.7 | −61.1 | 0.0 | 11.2 | 7.2 |
HL1 + C60 | −24.0 | −87.8 | 0.0 | 11.2 | 5.3 |
HL2 + C60 | −31.1 | −84.3 | −0.8 | 6.3 | 3.8 |
The intercalation into a small groove | |||||
HL1 | −7.0 | −61.0 | −1.7 | 7.7 | 6.8 |
HL2 | 2.3 | −63.0 | 0.0 | 12.6 | 10.4 |
HL1 + C60 | −22.5 | −107.0 | −1.4 | 19.6 | 7.2 |
C60 + HL1 | −22.8 | −97.1 | 0.0 | 17.1 | 4.2 |
HL2 + C60 | −21.8 | −100.0 | 0.0 | 18.6 | 5.1 |
C60 + HL2 | −26.5 | −89.9 | −2.4 | 12.7 | 4.2 |