Table 2.
; Molecular docking results of candidate ligands from LR extracts at the active site of HIV-1 PR.
| Ligand | Binding energy (kcal/mol) | Inhibition constant (Kpi) | Number of H-bond | Amino acid interaction (Bond length) | |
|---|---|---|---|---|---|
| APV | −9.73 | 73.84 nM | 3 | B:ASN25 (3.39168), B:ILE50 (2.77165), B:ASP30 (3.24437) | |
| LRH | |||||
| Geranylgeraniol | −7.28 | 4.60 μM | 1 | A:ASP29 (2.67949) | |
| Thunbergol | −8.93 | 286.98 nM | 1 | B:GLY49 (3.04361) | |
| LRE | |||||
| 2-Heptoxyethanethiol | −3.25 | 4.12 mM | 1 | A:GLY27 (1.98476) | |
| Apo-12′-violaxanthal | −9.98 | 48.59 nM | 3 | B:ARG8 (2.72933), A:THR80 (1.68262), B:ARG8 (3.63695) | |
| Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate | −9.96 | 50.25 nM | 1 | A:ILE50 (2.99369) | |
| Methyl 10-gingerol | −5.74 | 61.60 μM | 2 | A:ASP30 (1.67391), A:GLY49 (2.99561) | |
| LRW | |||||
| 2-Heptoxyethanethiol | −3.25 | 4.12 mM | 1 | A:GLY27 (1.98476) | |
| 6 alpha-Fluoroprogesterone | −9.64 | 85.85 nM | 3 | A:ASP29 (3.24964), A:ASP30 (3.07318), B:THR80 (2.4667) | |
| 1,2-Dioctanoyl-sn-glycerol | −4.71 | 349.87 μM | 2 | A:GLY48 (3.32212), A:GLY48 (2.01816) | |
| Heliantriol F | −12.57 | 607.42 pM | 2 | B:ASN25 (3.06036), B:GLY49 (2.96205) | |
| 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl) hexadecan-3-one | −6.06 | 35.85 μM | 6 | A:ASN25 (2.83581), A:ASN25 (2.90096), B:ASN25 (2.15681), A:ASP30 (1.78535), A:ASP29 (3.64172), A:ASP30 (3.03094) | |