Table 2.
Binding scores of the docking on cytochrome c peroxidase (PDB code: 2 × 08) and alpha glucosidase (PDB code: 3wy1)
| Sample | Cytochrome c peroxidase | Alpha glucosidase | ||
|---|---|---|---|---|
| ΔG (Kcal/mol) | Amino acids involved in interaction | ΔG (Kcal/mol) | Amino acids involved in interaction | |
| Ascorbic acid | −6.31 | Pro44, Val45, Arg184 | - | - |
| Co-crystallized ligand (PRU) | - | - | −6.77 | Arg200, Glu271, Asp333, Arg400 |
| 4 | −6.54 | Pro44, Val45, Arg184, Asp37, Gly41, Arg48, Gly178, His181, Phe191 | −7.73 | Arg200, Glu271, Asp333, Arg400, Asp62, Tyr65, Phe147, Phe166, Asp202, Ile272, Gly273 |
| 5 | −6.90 | Pro44, Val45, Arg184, Asp37, Gly41, His175, Gly178, Lys179, His181, Phe191 | −6.86 | Arg200, Glu271, Asp333, Arg400, Asp62, Tyr65, Phe147, Phe166, Asp202, Ile146, Gly273 |
| 8 | −8.26 | Pro44, Val45, Arg184, Asp37, Arg48, His175, Gly178, Thr180, His181, Ser185, Phe191 | −7.22 | Arg200, Glu271, Asp333, Arg400, Asp62, Tyr65, Phe147, Phe166, Asp202, Ile272, Gly273 |
| 9 | −6.78 | Pro44, Val45, Arg184, Asp37, Arg48, Trp51, Pro145, Met172, His175, Gly178, Thr180, His181, Ser185, Phe191, Leu232 | −7.85 | Arg200, Glu271, Asp333, Arg400, Asp62, Tyr65, His105, Phe147, Phe166, Gln170, Asp202, Gly228, Ala229, Tyr389, Phe297, Arg404 |
| 10 | −8.34 | Pro44, Val45, Arg184, Asp37, Gly41, Arg48, His175, Leu177, Gly178, Lys179, Thr180, His181, Phe191 | −7.49 | Arg200, Glu271, Asp333, Arg400, Asp62, Tyr65, Phe147, Phe166, Gln170, Asp202, Ile272, Gly228, Gly273 |