Research Article
Evaluation of Anti-HIV-1 Integrase and Anti-Inflammatory Activities of Compounds from Betula alnoides Buch-Ham
Table 5
Molecular docking study of drugs as HIV-IN inhibitors.
| Integrase inhibitors | Lowest binding energy (kcal/mol) | Ki (μM) | Amino acid | H-bond interaction | Distance (Å) |
| Raltegravir | −6.98 | 7.68 | Asp64 | OD1----23HN | 2.12 | Asp116 | OD2----23HN | 1.96 | Glu152 | HA----12O | 2.14 | Asn155 | HD21----12O | 2.04 | Asn155 | H21----1O | 1.95 |
| Elvitegravir | −7.20 | 5.25 | Leu63 | O----21HO | 1.99 | Asp64 | OD2----27HO | 1.87 | Asp64 | OD1----21HO | 1.89 | Asp116 | HN----27OH | 1.89 | Gln148 | HG2----19O | 1.96 | Glu152 | HB1----30F | 2.12 |
| Dolutegravir | −6.51 | 17.62 | Asp64 | HB2----1O | 1.90 | Gln148 | OE1----15H3C | 2.37 | Glu152 | HG2----18O | 2.11 | Asn155 | HD21----18O | 1.84 | Asn155 | HD21----19OH | 2.15 | Lys159 | HD23----29F | 2.04 |
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