Table 2. Pharmacokinetics profiling of ADMET and QSAR for ligand validation.
| Macromolecule | Ligand | Binding affinity (Kcal/mol) | RMSD (Å) | |
|---|---|---|---|---|
| Upper Bound (Å) | Lower Bound (Å) | |||
| 1R4L | Serpentine (control) | -8.6 | 20.224 | 18.545 |
| 1R4L | Quercetin | -8.9 | 6.186 | 3.72 |
| 1R4L | Isovitexin | -9.9 | 8.951 | 5.004 |
| 1R4L | Piperolactam A | -8.6 | 4.847 | 2.351 |
| 1R4L | Apigenin | -8.1 | 17.556 | 17.187 |
RMSD, Root mean square deviation; UB, Upper bound; LB, Lower bound;
1R4L was taken as standard macromolecules for hydrolyzing lignin and cellulose, respectively; PubChem CID: serpentine (73391), quercetin (5280343), isovitexin (162350), piperolactam A (3081016), apigenin (5280443).