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Table 10 Binding affinity (kJ/mol) and interactions of BR4 and BA with phospholipase A2 (1KQU)

From: Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)

Compound Name Binding affinity (kJ/mol) Amino acid and ligand (BR4/BA) interactions Bond Distances (Å) Category of interaction Types of interaction
6-Phenyl-4(R)-(7-Phenyl-heptanoylamino)-hexanoic acid (BR4) −33.89 LYS62[H…O]BR4 2.870 Hydrogen Bond;Electrostatic Salt Bridge;Attractive Charge
[Ca+ 2…O]BR4 4.024 Electrostatic Attractive Charge
BR4[NH…N]HIS47 1.829 Hydrogen Bond Conventional Hydrogen Bond
GLY29[NH…O]BR4 1.796 Hydrogen Bond Conventional Hydrogen Bond
GLY31[NH…O]BR4 2.374 Hydrogen Bond Conventional Hydrogen Bond
CYS28[H…O]BR4 2.601 Hydrogen Bond Carbon Hydrogen Bond
VAL30[H…O]BR4 2.388 Hydrogen Bond Carbon Hydrogen Bond
LYS62[H…O]BR4 2.941 Hydrogen Bond Carbon Hydrogen Bond
[Ca+ 2…O]BR4 2.767 Other Metal-Acceptor
[Ca+ 2…O]BR4 2.489 Other Metal-Acceptor
BR4[Pi…Pi]BR4 4.726 Hydrophobic Pi-Pi T-shaped
GLY29-VAL30[CON…BR4] 4.326 Hydrophobic Amide-Pi Stacked
BR4[Pi…Alkyl]LEU2 4.891 Hydrophobic Pi-Alkyl
BR4[Pi…Alkyl]ALA17 4.480 Hydrophobic Pi-Alkyl
BR4[Pi…Alkyl]ALA18 5.058 Hydrophobic Pi-Alkyl
BR4[Pi…Alkyl]LEU2 4.483 Hydrophobic Pi-Alkyl
Betulinic acid (BA) −41.00 GLY22[H…O]BA 2.493 Hydrogen Bond Carbon Hydrogen Bond
GLY29[H…O]BA 2.714 Hydrogen Bond Carbon Hydrogen Bond
BA[Pi…Sigma]PHE5 3.783 Hydrophobic Pi-Sigma
BA[Alkyl…Alkyl]LEU2 5.406 Hydrophobic Alkyl
BA[Alkyl…Alkyl]LEU2 4.322 Hydrophobic Alkyl
BA[Alkyl…Alkyl]ALA18 3.715 Hydrophobic Alkyl
BA[Alkyl…Alkyl]LEU2 3.813 Hydrophobic Alkyl
BA[Alkyl…Alkyl]ALA18 3.870 Hydrophobic Alkyl
BA[Alkyl…Alkyl]ALA18 3.892 Hydrophobic Alkyl
BA[Alkyl…Alkyl]LEU2 4.924 Hydrophobic Alkyl
LEU2[Alkyl…Alkyl]BA 3.962 Hydrophobic Alkyl
ALA17[Alkyl…Alkyl]BA 5.402 Hydrophobic Alkyl
ALA17[Alkyl…Alkyl]BA 5.356 Hydrophobic Alkyl
ALA18[Alkyl…Alkyl]BA 3.737 Hydrophobic Alkyl
PHE5[Pi…Alkyl]BA 5.290 Hydrophobic Pi-Alkyl
PHE5[Pi…Alkyl]BA 4.239 Hydrophobic Pi-Alkyl
HIS6[Pi…Alkyl]BA 5.133 Hydrophobic Pi-Alkyl
HIS6[Pi…Alkyl]BA 4.162 Hydrophobic Pi-Alkyl
HIS47[Pi…Alkyl]BA 5.074 Hydrophobic Pi-Alkyl
HIS47[Pil…Alkyl]BA 5.073 Hydrophobic Pi-Alkyl
TYR51[Pi…Alkyl]BA 4.321 Hydrophobic Pi-Alkyl