Identification of the anti-breast cancer targets of triterpenoids in Liquidambaris Fructus and the hints for its traditional applications

Table 3 Binding interactions between LF triterpenoids and the hinge region of p38 MAPK/ERK2

Skeleton	Compounds	Binding with p38 MAPK		Binding with ERK2
Skeleton	Compounds	E^a (kcal/mol)	Scores^b	E^a (kcal/mol)	Scores^b
Lupane-type	LF01	− 2.9 ~ − 3.2	− 7.6148 ~ − 7.6724	− 0.7 ~ − 1.5	− 6.7461 ~ − 6.9596
	LF04	− 1.1 ~ − 1.7	−7.3417 ~ − 7.9353	− 1.0 ~ − 1.3	− 7.0514 ~ − 7.0586
	LF08	−0.7 ~ − 1.6	− 7.7455 ~ − 8.1666	− 1.0	−7.0391
	LF09	−1.5	− 8.3157	−1.1 ~ − 2.8	− 6.7530 ~ − 6.8403
Oleanane-type	LF05	−1.8 ~ − 2.9	− 7.7640 ~ − 8.0353
	LF07			− 0.9	−6.5656
	LF10			−1.2 ~ − 1.7	−6.9311 ~ −7.5512
	LF11	−1.0	−7.1710
	LF12	−0.7	−8.3375
	LF13	−1.4 ~ − 2.5	− 8.2020 ~ − 8.2068
	LFb	−1.3 ~ − 2.6	−7.3082 ~ − 7.7737
	LFe	−0.7	−7.8543	−1.0 ~ − 1.9	−6.4379 ~ −6.9347
	LFf	− 1.3 ~ − 4.3	− 7.9048 ~ −8.1671
Ursane-type	LF06	−2.3	−7.9031
Ursane-type	LFg	−1.4	−8.0787

^a binding energy; ^b Scores of the conformations that binding with the hinge region of p38 MAPK or ERK2

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