Table 2.
Interaction insights of potential S. singueana compounds with 3BZ3
| S. n. | Ligand name | Binding energy (kcal/mol) | Bond type | Bond length | Amino acid | Hydrogen bonds | Total bonds |
|---|---|---|---|---|---|---|---|
| 1 | Belzutifan | − 7.6 | Conventional hydrogen bond | 2.53 | ASP:151 | 1 | 11 |
| Halogen (fluorine) | 3.35, 3.09, 3.06, 3.60, 3.42, 3.60 | GLU:93, ARG:137, ARG:137, ASN:138, GLY:150, ASP:151 | |||||
| Pi-sigma bond | 3.60 | LEU:154 | |||||
| Alkyl bond | 4.94 | ARG:137 | |||||
| Pi-alkyl bond | 4.52, 5.19 | LEU:140, LEU:154 | |||||
| 2 | 1-methylchrysene | − 8.9 | Pi-sigma bond | 3.84, 3.80, 3.38, 3.36, 3.683 | ILE:15, LEU:140 | 0 | 7 |
| Pi-alkyl bond | 5.47, 4.38 | ALA:39, LEU:140 | |||||
| 3 | 6-dehydroestradiol | − 8.6 | Pi-sigma bond | 3.77 | ILE:15 | 0 | 10 |
| Alkyl bond | 4.47, 5.19, 3.62, 5.48, 4.18, 4.36, 5.47, 4.69, 4.31 | ILE:15, ALA:39, CYS:89, LEU:140, LEU:154, ILE:15, VAL:23 | |||||
| 4 | 3-methyl-1,8,9-anthracenetriol | − 8.1 | Conventional hydrogen bond | 2.58, 2.15, 3.08 | ILE:15, GLU:93, CYS:89 | 3 | 13 |
| Pi-sigma bond | 3.77, 3.73 | ILE:15, LEU:140 | |||||
| Alkyl bond | 4.73, 3.67 | VAL:23, LEU:154 | |||||
| Pi-alkyl bond | 4.82, 4.92, 4.41, 4.95, 4.79, 4.57 | ILE:15, VAL:23, LEU:140, LEU:154, ALA:39 |