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

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

Skeleton Compounds Binding with Lys751 of ErbB4 Binding with Lys745 of EGFR
Substituent Ea (kcal/mol) Scoresb Substituent Ea (kcal/mol) Scoresb
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
  1. a The lowest binding energy; b Scores of the conformations with the lowest binding energy