Table 1.
Molecular docking scores (kcal/mol) and functional residues of the active molecules in the binding site of the protein G6PD.
| PubChem IDs | Smiles Notation | Binding Energies (ΔG) Kcal/mol |
Functional Amino Acids |
|---|---|---|---|
| CID6917760 | C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=CC=CC=C43 | ne–8.9 | ILE220, PHE221, ASN229, ASN388, ILE224, PHE373, TYR401, VAL400, THR402, ASP421, LEU420, LEU422 |
| CID9820229 | C1CN(CCC1C2=CNC3=CC=CC=C32)CCCN4CCC5=CC=CC=C54 | ne–7.6 | LEU214, PHE221, LEU420, THR402, ILE220, PHE373, ASN388, ILU224, LEU422 |
| CID5221957 | C1CN(CCN1CCCC2=CNC3=CC=CC=C32)CCCC4=CNC5=CC=CC=C54 | ne–7.3 | ASP421, LEU422, TYR401, LEU420, VAL400, THR402, PHE373, ILE224, ASN388, HIS374, ASP375, ASN229, VAL376, PHE221, ILE220 |
| CID389556 | C1=CC2=C(C=CN2)C=C1CC3=CC4=C(C=C3)NC=C4 | ne–7.2 | LEU420, VAL400, ASP421, TYR401, THR402, LEU422, PHE373, ASN388, ILE224, PHE221, ILE220 |
| CID10900930 | C1=CC=C2C(=C1)C=C(N2)CC3=CNC4=CC=CC=C43 | ne–7.0 | PHE373, THR402, LEU422, TYR401, ASP521, LEU420, VAL400, PHE221, ILE220, ASN388 |
|
CID6615809
(AG1) |
C1=CC=C2C(=C1)C(=CN2)CCNCCSSCCNCCC3=CNC4=CC=CC=C43 | ne–6.1 | LEU420, THR423, ASN426, ASP421, ARG427, LEU422 |