TABLE 3.
Identified viral proteins with the highest scores in the inverse molecular docking experiment.
| Ligand | Docking score (arbitrary units) | Organism | Protein name |
|---|---|---|---|
| Amikacin | −101.392 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease |
| −100.722 | Feline immunodeficiency virus (isolate Petaluma) | Retropepsin | |
| −99.3221 | Human rhinovirus type 5 | Rhinovirus B5 VP4 | |
| −98.5941 | Human immunodeficiency virus type 1 (BRU ISOLATE) | HIV-1 protease | |
| Canagliflozin | −71.9432 | Paramecium bursaria Chlorella virus PBCV-1 | Probable thymidylate synthase |
| −64.0748 | Human immunodeficiency virus type 2 (ISOLATE ROD) | Protease | |
| −62.3561 | Human immunodeficiency virus type 1 (BRU ISOLATE) | HIV-1 protease | |
| −61.7061 | Southampton virus (serotype 3) | Thiol protease P3C | |
| Cariprazine | −77.0656 | Human immunodeficiency virus type 2, HIV-2 | HIV-2 protease |
| −75.9674 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| −74.7457 | Human immunodeficiency virus type 1 (BRU ISOLATE) | Protease | |
| −74.6709 | Human immunodeficiency virus type 1 (ARV2/SF2 ISOLATE) | Protease | |
| Chloroquine | −69.6592 | Paramecium bursaria Chlorella virus PBCV-1 | Probable thymidylate synthase |
| −62.3342 | Human enterovirus EV68 | Capsid protein VP1 | |
| −61.6339 | Human enterovirus EV68 | Viral protein 1 | |
| −61.5787 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| Darolutamide | −73.0195 | Human rhinovirus type 5 | Rhinovirus B5 VP4 |
| −71.54 | Human immunodeficiency virus type 1 (BH10 ISOLATE) | Reverse transcriptase/ribonuclease H | |
| −70.4064 | Dengue virus type 1 Singapore/S275/1990 | Fusion protein of nonstructural protein 2B and nonstructural protein 3 | |
| −69.5576 | ZIKV | NS2B-NS3 protease | |
| Dibekacin | −82.4989 | Human immunodeficiency virus type 1 (BRU ISOLATE) | HIV-1 protease |
| −82.4278 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| −82.1087 | Adeno-associated virus type 3B | Capsid protein VP1 | |
| −81.8136 | Influenza virus type A | Hemagglutinin HA2 chain | |
| Filgotinib | −76.1691 | Human rhinovirus type 5 | Rhinovirus B5 VP4 |
| −71.0266 | Human immunodeficiency virus type 1 (BH10 ISOLATE) | Reverse transcriptase/ribonuclease H | |
| −70.9686 | Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE) | Capsid protein p24 | |
| −69.6959 | Human immunodeficiency virus-1 HIV-1 | gp120 | |
| Hydroxychloquine | −75.4441 | Human enterovirus CVA10 | Capsid protein VP1 |
| −70.6169 | Human enterovirus CVA10 | Capsid protein VP1 | |
| −70.4093 | Human enterovirus CVA16 | VP1 | |
| −69.3791 | Human immunodeficiency virus-1 HIV-1 | Protease retropepsin | |
| Ivermectin B1a | −111.313 | Human immunodeficiency virus-1 HIV-1 | Protease |
| −108.816 | Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE) | Protease | |
| −104.269 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| −104.208 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| Ivermectin B1b | −107.924 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease |
| −106.019 | Human immunodeficiency virus-1 HIV-1 | Protease retropepsin | |
| −105.357 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| −104.804 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| Micronomicin | −88.8098 | Human immunodeficiency virus-1 HIV-1 | POL polyprotein |
| −88.7453 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| −86.5514 | Adeno-associated virus type 3B | Capsid protein VP1 | |
| −86.012 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| Nebivolol | −71.5908 | Human immunodeficiency virus-1 HIV-1 | HIV-1 capsid protein |
| −71.0465 | Human enterovirus EV68 | Viral protein 1 | |
| −70.2915 | DG-75 Murine leukemia virus | Gag-pro-pol polyprotein | |
| −69.8426 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| Pexidartinib | −61.0336 | Adeno-associated virus type 6 | Capsid protein VP1 |
| −54.6906 | Human immunodeficiency virus-1 HIV-1 | Protease | |
| −54.0666 | Bovine respiratory syncytial virus BRSV | Fusion glycoprotein F0, Fibritin | |
| −53.3484 | Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE) | Capsid protein p24 | |
| Propafenone | −69.6736 | Human enterovirus EV68 | Capsid protein VP1 |
| −67.4871 | Human enterovirus EV68 | Viral protein 1 | |
| −67.0906 | Influenza virus type A | Hemagglutinin HA2 chain | |
| −66.5011 | Human immunodeficiency virus type 1 (BRU ISOLATE) | Protease | |
| Selamectin | −89.903 | ZIKV | NS2B-NS3 protease |
| −86.8758 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| −85.6238 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| −85.1895 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| Ticagrelor | −83.1521 | Human immunodeficiency virus type 2, HIV-2 | HIV-2 protease |
| −79.2021 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| −78.8308 | Human immunodeficiency virus-1 HIV-1 | HIV-1 protease | |
| −78.4946 | Human echovirus E11 | Echovirus 11 coat protein vp1 |