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Table 7 Docking result between pfLDH and the selected 1,2,4,5-tetraoxane-8-aminoquinoline hybrids

From: In silico modeling of tetraoxane-8-aminoquinoline hybrids active against Plasmodium falciparum

Ligand receptor

Binding affinity (Kcal/mol)

Hydrogen bond

Hydrophobic interaction

Amino acid (bond length/Å)

Amino acid

Chloroquine-pfLDH

− 6.1

ASP230 (2.5777), LEU201 (2.7972), MET199 (3.4466)

PHE229

1-pfLDH

− 9.8

GLY29 (2.1060), THR97 (2.7607), CLQ1001 (2.2444), THR97 (3.0417)

ALA98, PHE100, ALA236, PRO246, PRO250

2-pfLDH

− 9.2

ARG171 (1.8035), ARG171 (2.2975)

SER245, PRO246, A:ILE31, HIS195, ALA236, VAL240

3-pfLDH

− 8.7

SER245 (2.4233), SER245 (2.8894)

ILE239, ARG171, VAL248, ALA249, TYR174, TYR175, ALA244,

4-pfLDH

− 10.0

VAL138 (3.7679), ASN140 (3.7714), ASN140 (3.5377), ASN197 (3.2384)

ILE31, ALA98, CLQ1001, ALA236

5-pfLDH

− 9.0

ARG231 (2.0266)

ALA249, LYS179, PRO184, TYR174, VAL248

6-pfLDH

− 9.9

GLY29 (2.2910), CLQ1001 (2.0034)

VAL55, ALA98, ALA236, HIS195, PRO246

7-pfLDH

− 7.9

SER170 (2.5719)

ILE239, ALA244, VAL248, TYR247, PRO184, ARG185

8-pfLDH

− 6.3

GLN151 (3.0302), GLN151 (3.7013)

HIS150, ILE121, LEU274

9-pfLDH

− 7.9

LEU201 (2.3313), MET199 (2.6715), MET199 (2.3318), LYS198 (3.2976)

LYS203, ARG204, VAL233

10-pfLDH

− 7.7

GLY29 (2.4583), A:CLQ1001 (2.3601), THR97 (2.6078)

ILE31, ALA236, PRO246, PRO250

11-pfLDH

− 7.8

HIS126 (2.7594), GLU122 (2.6678), ILE121 (2.9335), HIS126 (3.0261)

GLY125, HIS126, LYS56, LYS129

12-pfLDH

− 7.0

ASN241 (2.2532), GLU238 (3.6529)

LEU201, VAL233, PHE229, LEU237

13-pfLDH

− 7.6

LYS198 (2.4903), ASN197 (2.3649), ASN197 (2.7735)

VAL233, VAL200, LYS314

14-pfLDH

− 8.8

LYS179(2.6955), ARG231(2.7157), ALA227(2.5198), ASP230(2.7896)

LYS179, ALA227, ARG23

15-pfLDH

− 8.2

ASN197(2.4766), ARG204(2.8146), ASN308(2.5317), LEU201(3.5001)

LYS198, LYS314, ARG204, LYS203

16-pfLDH

− 9.5

ASN197(2.7834), PRO246(2.7829), HIS195(3.2764), GLY196(3.5875), GLY196(2.8854), ASN140(3.4465)

ALA194, ALA236, LYS198, HIS195, ILE31

17-pfLDH

− 8.1

TYR247(1.9435), VAL248(2.0922), TYR175(2.5401)

VAL248, TYR247, ARG171, ALA249, TYR174

18-pfLDH

− 8.4

ARG109(2.8447), PRO246(2.3330), ASN140(3.6229)

ILE31, ALA236, LEU237, HIS195

19-pfLDH

− 10.7

ARG109(2.8330), ASN140(2.4985)

ALA236, ILE31

20-pfLDH

− 10.1

SER170(2.9969), SER170(2.0060)

TYR174, ARG171, ALA249, ILE239, LEU242, PRO184, ARG185

21-pfLDH

− 10.8

SER170(2.9770), SER17(1.98570)

TYR174, ARG171, ILE239, ALA249, LEU242, TYR174, PRO184, ARG185

22-pfLDH

− 10.9

ARG109(3.0448), PRO246(2.8417), ASN140(3.5002)

ALA236