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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 receptorBinding affinity (Kcal/mol)Hydrogen bondHydrophobic interaction
Amino acid (bond length/Å)Amino acid
Chloroquine-pfLDH− 6.1ASP230 (2.5777), LEU201 (2.7972), MET199 (3.4466)PHE229
1-pfLDH− 9.8GLY29 (2.1060), THR97 (2.7607), CLQ1001 (2.2444), THR97 (3.0417)ALA98, PHE100, ALA236, PRO246, PRO250
2-pfLDH− 9.2ARG171 (1.8035), ARG171 (2.2975)SER245, PRO246, A:ILE31, HIS195, ALA236, VAL240
3-pfLDH− 8.7SER245 (2.4233), SER245 (2.8894)ILE239, ARG171, VAL248, ALA249, TYR174, TYR175, ALA244,
4-pfLDH− 10.0VAL138 (3.7679), ASN140 (3.7714), ASN140 (3.5377), ASN197 (3.2384)ILE31, ALA98, CLQ1001, ALA236
5-pfLDH− 9.0ARG231 (2.0266)ALA249, LYS179, PRO184, TYR174, VAL248
6-pfLDH− 9.9GLY29 (2.2910), CLQ1001 (2.0034)VAL55, ALA98, ALA236, HIS195, PRO246
7-pfLDH− 7.9SER170 (2.5719)ILE239, ALA244, VAL248, TYR247, PRO184, ARG185
8-pfLDH− 6.3GLN151 (3.0302), GLN151 (3.7013)HIS150, ILE121, LEU274
9-pfLDH− 7.9LEU201 (2.3313), MET199 (2.6715), MET199 (2.3318), LYS198 (3.2976)LYS203, ARG204, VAL233
10-pfLDH− 7.7GLY29 (2.4583), A:CLQ1001 (2.3601), THR97 (2.6078)ILE31, ALA236, PRO246, PRO250
11-pfLDH− 7.8HIS126 (2.7594), GLU122 (2.6678), ILE121 (2.9335), HIS126 (3.0261)GLY125, HIS126, LYS56, LYS129
12-pfLDH− 7.0ASN241 (2.2532), GLU238 (3.6529)LEU201, VAL233, PHE229, LEU237
13-pfLDH− 7.6LYS198 (2.4903), ASN197 (2.3649), ASN197 (2.7735)VAL233, VAL200, LYS314
14-pfLDH− 8.8LYS179(2.6955), ARG231(2.7157), ALA227(2.5198), ASP230(2.7896)LYS179, ALA227, ARG23
15-pfLDH− 8.2ASN197(2.4766), ARG204(2.8146), ASN308(2.5317), LEU201(3.5001)LYS198, LYS314, ARG204, LYS203
16-pfLDH− 9.5ASN197(2.7834), PRO246(2.7829), HIS195(3.2764), GLY196(3.5875), GLY196(2.8854), ASN140(3.4465)ALA194, ALA236, LYS198, HIS195, ILE31
17-pfLDH− 8.1TYR247(1.9435), VAL248(2.0922), TYR175(2.5401)VAL248, TYR247, ARG171, ALA249, TYR174
18-pfLDH− 8.4ARG109(2.8447), PRO246(2.3330), ASN140(3.6229)ILE31, ALA236, LEU237, HIS195
19-pfLDH− 10.7ARG109(2.8330), ASN140(2.4985)ALA236, ILE31
20-pfLDH− 10.1SER170(2.9969), SER170(2.0060)TYR174, ARG171, ALA249, ILE239, LEU242, PRO184, ARG185
21-pfLDH− 10.8SER170(2.9770), SER17(1.98570)TYR174, ARG171, ILE239, ALA249, LEU242, TYR174, PRO184, ARG185
22-pfLDH− 10.9ARG109(3.0448), PRO246(2.8417), ASN140(3.5002)ALA236