Tab. 2.

Molegro Virtual Docker (MVD) docking energies (kcal/mol) of caffeine and intercalating antitumor agents with DNA.

Ligand	1AL9a		1K9G		1KCI		1P20		1Z3F
	1b	2b	1	2	1	2	1	2	1	2
Caffeine	−14.9	−15.0	−16.5	−16.4	−16.3	−16.5	−16.0	−16.0	−16.4	−16.5
Berberine	−18.5	−18.8	−22.9	−22.3	−23.2	−22.7	−17.7	−18.1	−20.0	−21.6
Camptothecin	−18.5	−18.6	−22.0	−22.0	−22.2	−22.6	−19.4	−19.3	−22.1	−22.4
Chelerythrine	−19.7	−20.4	−21.1	−21.4	−22.8	−22.2	−20.2	−20.2	−21.6	−21.9
Doxorubicin	−26.7	−26.0	−25.3	−25.3	−26.1	−26.1	−25.7	−25.3	−23.7	−23.5
Ellipticine	−18.1	−17.8	−20.8	−20.8	−20.8	−20.8	−18.8	−18.6	−21.3	−21.4
Sanguinarine	−20.1	−20.1	−21.6	−21.5	−22.7	−23.2	−20.3	−20.1	−22.1	−22.5
Ligand	1DL8		367D		452D		465D		Avec
	1	2	1	2	1	2	1	2
Caffeine	−16.4	−16.5	−16.4	−16.7	−16.5	−16.7	−16.5	−16.7	−16.3
Berberine	−23.1	−23.3	−22.9	−20.1	−23.2	−23.4	−19.1	−20.1	−21.2
Camptothecin	−22.2	−22.6	−22.4	−22.8	−22.1	−23.3	−21.6	−22.9	−21.6
Chelerythrine	−22.6	−21.6	−22.9	−22.4	−23.1	−23.1	−21.9	−22.6	−21.8
Doxorubicin	−25.7	−25.3	−25.4	−27.3	−26.5	−26.7	−23.9	−26.4	−25.6
Ellipticine	−20.9	−21.0	−21.0	−21.0	−20.7	−20.9	−20.5	−20.5	−20.3
Sanguinarine	−22.4	−22.9	−22.7	−23.3	−23.0	−23.8	−21.8	−23.3	−22.1

^aProtein Data Bank identification number.

^bIntercalation site number in the DNA structure.

^cAverage intercalation docking energy for all structures.