Table 3.
The binding energy and H-bonding residues of active compounds with HIV-1 IN.
| Compounds | IC50 (μM) | Binding energy (kcal/mol) | H-bonding residues | Distance (Å) |
|---|---|---|---|---|
| 2,4,6,7-Tetrahydroxy-9,10-dihydro phenanthrene (3) | 14.20 | −4.55 | Thr66Gln148Glu152Asn155Lys159 | 1.672.392.272.101.88 |
| Myricetin (4) | 3.15 | −5.68 | Thr66His67Asp116Asp116Glu152Asn155Lys159 | 1.912.061.891.862.162.421.71 |
| Quercetin-3-O-β-d-glucopyranoside (6) | 19.39 | −5.24 | Thr66Thr66Glu92Asp116Gln148Gln148Lys159 | 1.842.142.112.161.912.062.16 |
| Quercetin-3-O-β-d-galactopyranoside (7) | 21.80 | −4.03 | Asp64Thr66Glu92Asp116Lys159 | 1.571.901.701.762.20 |