Skip to main content

Table 1 Details of the docking results and the intermolecular interactions identified for the harpalycin 2 (HP-2), aristolochic acid (Aris Ac) and p-bromophenacyl bromide (p-BPB) ligands with the PrTX-III target

From: Harpalycin 2 inhibits the enzymatic and platelet aggregation activities of PrTX-III, a D49 phospholipase A2 from Bothrops pirajai venom

 

HP-2

Aris Ac

p-BPB

inhibition % of platelet aggregation

95

55

35

GOLD score

36.78

35.29

26.63

Residues

HB

HP

HB

HP

HB

HP

LEU2

yes

PHE5

yes

yes

ILE9

yes

yes

PRO17

yes

yes

PHE18

yes

TYR21

yes

yes

ASP48

2.88

PHE96

yes

yes

  1. The inhibition % of platelet aggregation data was included for comparison reasons.
  2. * HB stands for Hydrogen Bonds and HP for Hydrophobic Interactions.
  3. ** All HB distance values are given in Å.