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Table 6 Docking result between the selected ligands and pfLDH

From: In silico studies of 2,5-disubstituted furans as active antimalarial drug candidates

InteractionBinding affinity (kcal/mol)Hydrogen bondHydrophobic interaction
Ligand-receptorAmino acid(bond length/Å)Amino acid(bond type)
Chloroquine-pfLDH− 6.1ASP230(2.58)a, LEU201(2.80)a, MET199(3.45)bPHE229(π → π)
1-pfLDH− 6.3THR97(3.06)a, THR97(3.43)b, PRO246(3.56)bALA236(R → R), PRO246(R → R), ILE31(π → R), VAL138( π→ R), PRO246(π → R), PRO250(π → R)
4-pfLDH− 5.9SER170(2.25)a, GLU256(3.59)b, GLU256(3.66)bILE239(R → R), ALA249(π → R), ARG171(π → R), ALA249(π → R)
5-pfLDH− 5.7THR97(2.25)a, VAL138(3.79)b, ASN140(3.75)b, VAL138(3.77)b, HIS195(3.62)bASP53(π → π), ILE31(π → R)
11-pfLDH− 6.1THR97(2.04)a, THR97(3.51)b, THR97(3.41)b, ASP53(3.63)b, THR97(3.53)b, GLY99(3.56)bILE31(π → σ), ALA236(R → R), LEU163(R → R), LEU167(R → R), PRO250(R → R), HIS195(π → R), HIS195(π → R), PRO246(π → R)
18-pfLDH− 6.7TYR247(2.16)a, VAL248(2.21)aILE239(π → σ), ARG171(R → R), ALA244(R → R), ILE239(R → R), TYR174(π → R), ILE239(π → R), PRO246(π → R), VAL248(π → R), ALA249(π → R)
19-pfLDH− 6.7ARG171(2.22)a, SER170(2.45)a, GLU256(3.55)bALA249(R → R), PRO184(π → R), ARG171(π → R), ALA249(π → R)
20-pfLDH− 6.8ARG185(2.53)a, SER170(2.53)a, SER170(2.30)a, PRO184(3.50)bTYR174(π → R), TYR175(π → R), ARG171(π → R), ALA249(π → R)
21-pfLDH− 6.0ARG231(2.97)a, SER170(2.04)aTYR174(π → π), TYR175(π → π), TYR175(π → R)
22-pfLDH− 6.9MET30(2.54), ILE31(2.02), THR97(2.53), GLY99(3.75)ILE31(π → σ), ILE31(π → σ), ALA236(R → R), PRO246(R → R), PRO246(π → R)
  1. aConventional hydrogen bond
  2. bCarbon hydrogen bond (π → π) = pi-pi bond type, (R → R) = alkyl-alkyl bond type (π → R) = pi-alkyl bond type (π-σ) = pi-sigma bond type