Table 1.
Interaction indices of potential S. singueana compounds with 5BZX
| S. n. | Ligand name | Binding energy (kcal/mol) | Bond type | Bond length | Amino acid | Hydrogen bonds | Total bonds |
|---|---|---|---|---|---|---|---|
| 1 | Belzutifan | − 8.0 | Conventional hydrogen bond | 2.09, 2.14 | ARG:173 | 2 | 7 |
| Halogen (fluorine) | 3.45 | PHE:279 | |||||
| Pi–Pi T-shaped | 4.95 | TYR:180 | |||||
| Alkyl bond | 4.98 | LEU:318 | |||||
| Pi-alkyl | 4.84, 5.36 | ARG:173, TYR177 | |||||
| 2 | 1-methylchrysene | − 9.2 | Pi-donor hydrogen bond | 2.41 | ARG:173 | 1 | 9 |
| Pi-sigma | 3.96 | ARG:173 | |||||
| Pi–Pi T-shaped | 5.34, 5.24, 4.91, 5.19 | TYR:177, TYR:180, PHE: 279 | |||||
| Alkyl bond | 4.08 | ARG: 173 | |||||
| Pi-alkyl | 4.43, 4.77 | ARG:173, TYR:176 | |||||
| 3 | 9-benzylidenexanthene | − 8.8 | Pi–Pi stacked | 3.68, 4.05, 4.56, 4.91, 5.37 | TYR:176, TYR:177, TYR:180 | 0 | 6 |
| Pi-alkyl | 5.12 | ARG:173 |