Table 1.
Binding energies of reference inhibitors and top 20 bioactive alkanoids with human Angiotensin-Converting Enzyme 2 (ACE2), Transmembrane Protease Serine 2 (TMPRSS2), and ACE2-Spike Receptor Binding Domain complex (ACE2-RBD).
| S/No | Plant species (Family) | Class of compound | Compounds | Binding energies (kcal/mol) |
|||||
|---|---|---|---|---|---|---|---|---|---|
| ACE2 |
TMPRSS2 |
ACE2-RBD |
|||||||
| Vina | Bindsurf | Vina | Bindsurf | Vina | Bindsurf | ||||
| R1 | MLN-4760 | –7.0 | 7.2 | ND | ND | ND | ND | ||
| R2 | N-Acetyl-d-glucosamine | –5.6 | –5.7 | ND | ND | ND | ND | ||
| R3 | Camostat | ND | ND | –7.6 | –7.8 | ND | ND | ||
| 1 | Cryptolepis sanguinolenta (Periplocaceae) | Cryptolepines | Cryptospirolepine | –10.7 | –10.8 | –9.9 | –10.2 | –10.7 | –10.9 |
| 2 | Strychnos usambarensis (Loganiaceae) | Indole alkaloids | 10-Hydroxyusambarensine | –10.4 | –10.3 | –10.4 | –10.7 | –10.5 | –9.9 |
| 3 | Strychnos usambarensis (Loganiaceae) | Indole alkaloids | Strychnopentamine | –9.9 | –10.3 | –8.8 | –8.9 | –8.4 | –9.8 |
| 4 | Cryptolepis sanguinolenta (Periplocaceae) | Cryptolepines | Biscryptolepine | –9.8 | –9.9 | –8.9 | –8.9 | –10.1 | –9.9 |
| 5 | Cryptolepis sanguinolenta (Periplocaceae) | Cryptolepines | Cryptoquindoline | –9.7 | –9.9 | –9.7 | –9.9 | –9.9 | –9.8 |
| 6 | Strychnos usambarensis (Loganiaceae) | Indole alkaloids | Isostrychnopentamine | –9.5 | –9.8 | –8.7 | –8.8 | –9.2 | –9.8 |
| 7 | Strychnos usambarensis (Loganiaceae) | Indole alkaloids | Chrysopentamine | –9.4 | –9.7 | –8.6 | –8.9 | –10.5 | –8.8 |
| 8 | Triphyophyllum peltatum, | Naphthoisoquinolines | Jozipeltine A | –9.3 | –9.7 | –8.4 | –8.7 | –10.4 | –8.9 |
| 9 | Monodora angolensis (Annonaceae) | Indole alkaloids | Annonidine F | –9.0 | –9.3 | –7.8 | –7.9 | –9.2 | –8.8 |
| 10 | Atalantia monophylla Corrêa | Acridone alkaloid | Atalaphylline | –8.8 | –8.9 | –7.9 | –7.6 | –8.2 | –8.6 |
| 11 | Corydalis saxicola Bunting | Protoberberine-type | Coptisine | –8.7 | –8.9 | –8.2 | –8.6 | –8.7 | –8.5 |
| 12 | Triphyophyllum peltatum (Dioncophyllaceae) | Naphthoisoquinolines | Dioncophylline B | –8.6 | –8.9 | –7.7 | –7.8 | –8.6 | –8.6 |
| 13 | Corydalis saxicola Bunting | Protoberberine-type | dehydroapocavidine | –8.6 | –8.7 | –7.6 | –7.9 | –7.8 | –8.4 |
| 14 | Fagara zanthoxyloides (Rutaceae) | Indole alkaloids | Alstonine | –8.5 | –8.8 | –7.9 | –7.8 | –8.9 | –8.6 |
| 15 | Triphyophyllum peltatum (Dioncophyllaceae) | Naphthoisoquinolines | 5′-O-Demethyl-dioncophylline A | –8.5 | –8.5 | –7.3 | –7.6 | –8.6 | –7.9 |
| 16 | Triphyophyllum peltatum (Dioncophyllaceae) | Naphthoisoquinolines | Dioncophylline A | –8.5 | –8.9 | –7.0 | –7.4 | –8.3 | –8.3 |
| 17 | Glossocalyx brevipes (Siparunaceae) | Indole alkaloids | Liriodenine | –8.4 | –8.7 | –7.3 | –7.8 | –8.6 | –8.1 |
| 18 | Camptotheca acuminate Decaisne | Quinoline | Camptothecin | –8.4 | –8.9 | –8.1 | –8.8 | –7.8 | –8 |
| 19 | Magnolia gradiflora | Aporphine | Lanuginosine. | –8.4 | –8.8 | –7.5 | –7.9 | –8.5 | –8.5 |
| 20 | Rhigiocarya racemifera | Oxoaporphine | Ancistrocladidine | –8.4 | –8.9 | –7.5 | –7.5 | –8.6 | –8 |
R1, R2, and R3 are reference inhibitors. Values in bold are for alkaloids with highest binding affinities for the corresponding proteins.
ND = not determined.