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

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

Skeleton Compounds Binding with p38 MAPK Binding with ERK2
Ea (kcal/mol) Scoresb Ea (kcal/mol) Scoresb
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   
LFg −1.4 −8.0787   
  1. a binding energy; b Scores of the conformations that binding with the hinge region of p38 MAPK or ERK2