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Table 1 The energy parameters (in kJ/mol) of interaction of the studied structures with DNA double helix

From: Cytotoxic Effects of Dimorfolido-N-Trichloroacetylphosphorylamide and Dimorfolido-N-Benzoylphosphorylamide in Combination with C60 Fullerene on Leukemic Cells and Docking Study of Their Interaction with DNA

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
  1. FreE the total energy of binding DNA and related structure, Cntc the contact energy of interacting compounds (the related structure with DNA), Hbnd the energy of hydrogen interactions, Bump the energy of steric clashes between DNA and build-in structure, Int the energy of steric clashes between the atoms of build-in structure