Table 3.
; Molecular docking results of candidate ligands from LR extracts at polymerase active site of HIV-1 RT.
| Ligand | Binding energy (kcal/mol) | Inhibition constant (Kpi) | Number of H-bond | Amino acid interaction (Bond length) |
|---|---|---|---|---|
| NPV | −9.36 | 137.68 nM | 1 | A:LYS101 (3.29016) |
| LRH | ||||
| Geranylgeraniol | −10.09 | 40.33 nM | 1 | A:TYR188 (3.54739) |
| Thunbergol | −10.01 | 45.80 nM | 0 | – |
| LRE | ||||
| 2-Heptoxyethanethiol | −4.78 | 314.72 μM | 4 | A:LYS101 (2.08296), A:PRO236 (3.18057), A:TYR318 (3.24429), A:PRO236 (3.10392) |
| Apo-12′-violaxanthal | −9.78 | 67.32 nM | 3 | A:ASN175 (2.80294), A:PRO176 (2.75443), A:ILE178 (2.06618) |
| Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate | −10.11 | 38.92 nM | 2 | A:LYS101 (3.31447), A:PRO236 (3.08095) |
| Methyl 10-gingerol | −8.08 | 1.20 μM | 2 | A:LYS101 (1.85019), A:GLY190 (3.37988) |
| LRW | ||||
| 2-Heptoxyethanethiol | −4.78 | 314.72 μM | 4 | A:LYS101 (2.08296), A:PRO236 (3.18057), A:TYR318 (3.24429), A:PRO236 (3.10392) |
| 6 alpha-Fluoroprogesterone | −11.12 | 7.12 nM | 0 | – |
| 1,2-Dioctanoyl-sn-glycerol | −6.59 | 14.79 μM | 0 | – |
| Heliantriol F | −6.45 | 18.6 μM | 3 | A:TRP383 (2.65415), A:ARG172 (2.69148), A:ILE180 (3.05751) |
| 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl) hexadecan-3-one | −7.28 | 4.61 μM | 2 | A:TYR181 (3.33568), A:TYR318 (2.44427) |