Synthesis and Biological Evaluation of Some 1,8-Naphthalimide-Acridinyl Hybrids

Table 2

Interactions between DNA-Topo I (from PDB ID: 1T8I) and the synthesized compounds.

Compound	Amino acid	Type	Distance (Å)	Hydrophobic residue	Binding affinity (Sybyl total score)
2a	TGP11	π-π	3.6	LYS374, GLU418, LYS425, GLU356, DC112, ASN352, TGP11, DA113	9.53
	DA113	π-π	3.79
	DA113	π-π	3.78
	ARG364	Hydrogen bond	2.81
2b	TGP11	π-π	3.84	GLU418, CD112, ASN352, ALA351, DA113, TGP11, LYS374	8.98
	DA113	π-π	4.06
	LYS425	π-π	3.83
	LYS425	Hydrogen bond	3.28
	GLU356	Hydrogen bond	3.26
5b	TGP11	π-π	3.46	ASP533, ARG364, TGP11, TRP416, ASN352, ALA351	9.40
	TGP11	π-π	3.52
	DT10	π-π	3.82
	DT10	Hydrogen bond	2.73
	DA113	Hydrogen bond	2.93
CPT	TGP11	π-π	3.68	DC112, DA113, TGP11, DT10, DG12	10.27
	TGP11	π-π	3.91
	TGP11	π-π	3.51
	DC112	π-π	3.50
	DA113	π-π	3.56
	DA113	π-π	3.72
	ASP533	Hydrogen bond	3.24
	ARP364	Hydrogen bond	2.97