Table 2.
List of ligands used for the virtual screening. Their binding energies based on autodock analysis are also shown.
| Ligand | IUPAC nomenclature | M.W(g/mol) | Chemical representation | Binding energy (kcal/mol) |
|---|---|---|---|---|
| Adenosine 5′-monophosphate | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate | 347.22 |  |
−4.94 |
| Amprenavir | [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate | 505.6 |  |
−3.24 |
| Entecavir | 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one | 277.28 |  |
−3.28 |
| Indinavir | (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide | 613.8 |  |
−2.85 |
| Pleconaril | 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole | 381.3 |  |
−5.44 |
| Raltegravir | N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide | 444.4 |  |
−5.5 |
| Trifluridine | 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione | 296.2 |  |
−4.26 |
| Umifenovir | ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate | 477.4 |  |
−3.62 |
| Vicriviroc | (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone | 533.6 |  |
−4.3 |
| Zalcitabine | 4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one | 211.22 |  |
−3.48 |
| Penciclovir | 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one | 253.26 |  |
−2.87 |
| Brivudine | 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione | 333.13 |  |
−4.87 |
| Famciclovir | [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate | 321.33 |  |
−3.61 |
| Cidofovir | [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid | 279.19 |  |
−2.83 |
| Ganciclovir | 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one | 255.23 |  |
−3.58 |
| Valgancyclovir | [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate | 354.36 |  |
−2.18 |
| Acyclovir | 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one | 225.2 |  |
−3.17 |
| Valacyclovir | 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate | 324.34 |  |
−2.26 |
| Ribavirin | 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide | 244.2 |  |
−3.02 |
| Remdesivir | 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate | 602.6 |  |
−3.02 |
| Zidovudine triphosphate | [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | 469.2 |  |
−7.83 |
| Lamivudine triphosphate | [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | 469.2 |  |
−3.09 |