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 |