Table 2.
Docking ability and affinity of potential ligands with XO.
| Compounds | ΔG (Binding free energy) (kcal/mol) | Interaction residues |
|||
|---|---|---|---|---|---|
| Hydrogen bonds | pi-Sigma | pi-pi T-stacked | pi-alkyl | ||
| Trans-4-methoxycinnamic acid (3) | −15.2052 | Asn768, Ser876 | Val1011 | Phe649 | Leu648,Leu1014 |
| Trans-3,4-dimethoxycinnamic acid (4) | −12.0238 | Asn768 | Val1011 | – | Phe1013, Leu1014 |
| p-Coumaric acid (5) | −16.4156 | Lys771, Ser876 | – | – | Leu873,Val1011, Leu1014 |
| Martynoside (6) | −5.6664 | Asn650, Lys771, Thr1010 | Val1011 | – | Phe1013 |
| 6-O-(p-methoxy-E-cinnamoyl)-ajugol (7) | −10.2515 | Leu648, Lys771 | – | – | Leu873, Phe914, Val1011, Leu1014, Pro1076 |
| Scolymoside (17) | −18.3286 | MoS3004, Arg880, Thr1010, Ala1079, Glu1261 | Phe914 | Phe649 | Leu648, Val1011, Phe1009 |
| Allopurinol # | −28.6850 | MoS3004, Glu802, Arg880, Thr1010, Ala1079 | – | – | – |
BE, binding free energy; #, positive control. -, no interaction.