Natural Anthraquinones as Promising MAPK3 Inhibitors for Complementary Cancer Therapy

Table 2

Different energy types are present among the MAPK3 active site, top-ranked anthraquinones, and a positive control inhibitor.

Ligand name	Intermolecular energy (kcal/mol)	Total internal energy (kcal/mol)	Torsional free energy (kcal/mol)	Unbound system’s energy (kcal/mol)	Free binding energy (kcal/mol)
(A) Anthraquinones
Emodin-8-glucoside	11.32	6.21	+3.28	1.48	12.78
Aloe emodin 8-glucoside	11.25	6.14	+3.58	1.39	12.42
Pulmatin (chrysophanol-8-0-glucoside)	10.48	6.41	+2.98	1.49	12.41
Rhodoptilometrin	11.44	2.18	+2.39	0.49	10.75
Hypericin	8.08	4.69	+2.39	0.26	10.13
(B) Control inhibitor
Ulixertinib	8.36	3.57	+2.39	0.42	9.12

MAPK3, mitogen-activated protein kinase-3.