C60 Fullerene Effects on Diphenyl-N-(trichloroacetyl)-amidophosphate Interaction with DNA In Silico and Its Cytotoxic Activity Against Human Leukemic Cell Line In Vitro

Table 1 Energy parameters (kJ/mol) of diphenyl-N-(trichloroacetyl)-amidophosphate (HL) interaction alone and in combination with C₆₀ fullerene with DNA double-helix

Structure	The energy parameters
	FreE	Cntc	Hbnd	Bump	Int
Binding with a major DNA groove
HL	− 6.6	− 45.1	− 2.0	2.5	6.3
HL+С₆₀	− 23.1	− 75.7	− 2.3	8.8	5.0
Binding with a minor DNA groove
HL	− 13.1	− 56.8	− 1.8	2.5	3.6
HL+С₆₀	− 23.3	− 84.7	0.0	7.8	6.8
Intercalation into a minor DNA groove
HL	− 8.0	− 62.2	− 1.0	6.2	8.7
HL+С₆₀	− 8.0	− 62.2	− 1.0	6.2	8.7
С₆₀+HL	− 23.5	− 100	0.0	20.0	5.2

FreE the total energy of compounds binding with DNA; Cntc the contact energy of compounds interaction with DNA; Hbnd the energy of hydrogen bonds; Bump the energy of steric clashes between DNA and build-in compounds; Int the energy of steric clashes between the atoms of build-in compounds