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

Table 1 Binding interactions between LF triterpenoids and Lys751 of ErbB4/Lys 745 of EGFR

Skeleton	Compounds	Binding with Lys751 of ErbB4			Binding with Lys745 of EGFR
Skeleton	Compounds	Substituent	E^a (kcal/mol)	Scores^b	Substituent	E^a (kcal/mol)	Scores^b
Lupane-type	LF01	17-COOH	−9.8	− 5.9640	17-COOH	− 2.1	−7.0066
	LF04	3β-OH	− 0.8	−5.6831	3β-OH	−0.6	− 6.2663
	LF08	3β-OH	−8.3	−6.1819
	LF09	3α-OH	−5.4	−6.3759
	LFa	3 = O	−6.3	−5.4535
Oleanane-type	LF03	3 = O	− 2.4	−5.8667
	LF05	3 = O	−4.3	−5.8143	17-COOH	−11.2	−6.6884
	LF07	3 = O	−2.3	−5.9734
	LF11				12α-OH	−1.4	−6.3773
	LF12	3α-OCOCH₃	−6.1	5.9681	17-COOH	−2.1	−6.9071
	LF13	3β-OH	−5.3	−6.2568	17-COOH	−0.8	−6.7261
	LFb				17-COOH	−1.1	−6.8580
	LFc	3β-OH	−8.0	−5.9229
	LFd	11-OCH₃	−4.9	−6.1058
	LFe	3β-OH	−0.6	−5.5257
	LFf	3α-OH	−1.4	−5.7394	3α-OH	−4.5	−5.9924
Ursane-type	LFg				17-COOH	−9.0	−6.9074

^a The lowest binding energy; ^b Scores of the conformations with the lowest binding energy

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