Research Article
Evaluation of Anti-HIV-1 Integrase and Anti-Inflammatory Activities of Compounds from Betula alnoides Buch-Ham
Table 4
Molecular docking results of pure compounds from B. alnoides.
| Compounds | Lowest binding energy (kcal/mol) | Ki | Amino acid | H-bond interaction | Distance (Å) |
| Betulinic acid (1) | −5.36 | 118.36 μM | Asp64 | OD2---3-HO | 2.20 | Thr66 | OG1---28-HO | 1.92 | Lys159 | HZ3---28-OH | 1.64 |
| Betulin (2) | −5.75 | 72.26 μM | Asp64 | OD2---28-HOCH2 | 2.20 | Thr66 | OG1---3-HO | 1.90 | His67 | HN---3-OH | 2.37 | Lys159 | HZ3---3-OH | 1.78 |
| Lupeol (3) | −3.28 | 3.95 mM | Gln148 | OE1---3-HO | 1.97 |
| Oleanolic acid (4) | −3.53 | 2.59 mM | Thr66 | OG1---28-HO | 1.68 | Gln148 | OE1---3-HO | 1.89 |
| Ursolic acid (5) | −3.68 | 1.52 mM | Gln148 | OE1---3-HO | 1.84 | Lys159 | HZ3---28-OH | 1.63 |
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