Table 6 Docking result between the selected ligands and pfLDH

Chloroquine-pfLDH

− 6.1

ASP230(2.58)^a, LEU201(2.80)^a, MET199(3.45)^b

PHE229(π → π)

1-pfLDH

− 6.3

THR97(3.06)^a, THR97(3.43)^b, PRO246(3.56)^b

ALA236(R → R), PRO246(R → R), ILE31(π → R), VAL138( π→ R), PRO246(π → R), PRO250(π → R)

4-pfLDH

− 5.9

SER170(2.25)^a, GLU256(3.59)^b, GLU256(3.66)^b

ILE239(R → R), ALA249(π → R), ARG171(π → R), ALA249(π → R)

5-pfLDH

− 5.7

THR97(2.25)^a, VAL138(3.79)^b, ASN140(3.75)^b, VAL138(3.77)^b, HIS195(3.62)^b

ASP53(π → π), ILE31(π → R)

11-pfLDH

− 6.1

THR97(2.04)^a, THR97(3.51)^b, THR97(3.41)^b, ASP53(3.63)^b, THR97(3.53)^b, GLY99(3.56)^b

ILE31(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

− 6.7

TYR247(2.16)^a, VAL248(2.21)^a

ILE239(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

− 6.7

ARG171(2.22)^a, SER170(2.45)^a, GLU256(3.55)^b

ALA249(R → R), PRO184(π → R), ARG171(π → R), ALA249(π → R)

20-pfLDH

− 6.8

ARG185(2.53)^a, SER170(2.53)^a, SER170(2.30)^a, PRO184(3.50)^b

TYR174(π → R), TYR175(π → R), ARG171(π → R), ALA249(π → R)

21-pfLDH

− 6.0

ARG231(2.97)^a, SER170(2.04)^a

TYR174(π → π), TYR175(π → π), TYR175(π → R)

22-pfLDH

− 6.9

MET30(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)