Table 1.
The binding affinity of compounds of Echinacea purpurea against various target proteins of SARS-CoV-2 virus and of human cells in kcal/mol using Schrödinger XP Glide software package.
| Name of Echinacea Purpurea Compounds | 3CLpro | PLpro | RdRp | S-Protein | NSP9 | NSP13 | NSP14 | NSP15 | NSP16 | ACE2 | TMPRSS-2 | JAK-Janus Kianse |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Undeca-2E,4Z-dien-8,10-diinsaure-isobutylamid | −5.7 | −4.6 | −5 | −5.4 | −4.6 | −5.5 | −6.5 | −5.9 | −5.6 | −4.3 | −5 | −5.8 |
| Undeca-2Z,4E-dien-8,10-diinsaure-isobutylamid | −5.7 | −4.7 | −5 | −5.3 | −4.4 | −5.6 | −7 | −4.8 | −5.8 | −5.9 | −5.2 | −5.8 |
| Dodeca-2E,4Z-dien-8,10-diinsaure-isobutylamid | −5.1 | −5.6 | −5.2 | −5.2 | −4.5 | −5.8 | −7.4 | −5.8 | −6 | −5.6 | −5 | −6.1 |
| Undeca-2E,4Z-dien-8,10-diinsaure-2-methybutylamid | −5.3 | −5.3 | −5.1 | −5.2 | −4.5 | −5.7 | −6.7 | −5.6 | −6.1 | −5.9 | −5.5 | −5.8 |
| Dodeca-2E,4E,10E-trien-8-insaure-isobutylamid | −5.2 | −5.4 | −5.4 | −5.3 | −4.9 | −5.9 | −7.3 | −6.1 | −5.8 | −5.7 | −5.6 | −6.1 |
| Trideca-2E,7Z-dien-10,12-diinasaure-isobutylamid | −4.8 | −4.4 | −5.2 | −5.3 | −4.5 | −5.6 | −6.6 | −5.8 | −5.6 | −4.4 | −5.3 | −5.9 |
| Dodeca-2E,4Z-dien-8,10-diinasaure-2-methybutylamid | −5.2 | −5.4 | −5.2 | −6.9 | −4.1 | −6.4 | −7.1 | −5.5 | −5.8 | −6.3 | −5 | −6.3 |
| Dodeca-2E,4E,8Z,10E-tetraensaure-isobutylamid | −5.2 | −4.7 | −5.2 | −7.6 | −4.7 | −5.9 | −7.6 | −6.2 | −6.1 | −4.7 | −5.2 | −5.8 |
| Dodeca-2E,4E,8Z,10Z-tetraensaure-isobutylamid | −5 | −5.3 | −5.1 | −6.0 | −4.6 | −5.9 | −6.6 | −6.2 | −5.8 | −5.5 | −5.4 | −5.9 |
| Dodeca-2E,4E,8Z-triensaure-isobutylamid | −4.9 | −5.3 | −5.3 | −6.0 | −4.3 | −5.7 | −6.3 | −5.9 | −5.6 | −4.4 | −5.3 | −5.5 |
| Dodeca-2E,4E-diensaure-isobutylamid | −4.7 | −4.3 | −4.8 | −5.0 | −4.3 | −5.5 | −6.5 | −5.1 | −5.6 | −5.6 | −5.3 | −5.7 |
| 7-Hydroxy-Dodeca-2E,4E,8Z,10E-tetraensaure-isobutylamid | −5.4 | −4.8 | −5.7 | −4.8 | −4.5 | −6 | −7.1 | −6.5 | −6.2 | −4.8 | −5.8 | −5.9 |
| Undeca-2E,4Z-dien-8,10-diinsäure-isobutylamide | −5.2 | −5 | −5 | −5.6 | −4.8 | −5.7 | −6.9 | −5.9 | −5.7 | −5.6 | −5.3 | −5.8 |
| Pentadeca-2E,9Z-dien-12,14 diinsaure-isobutylamide and hydroxylated derivates | −5.1 | −4.3 | −4.6 | −4.9 | −4.3 | −5.8 | −6.8 | −5.2 | −5.4 | −4.8 | −4.9 | −5.7 |
| Trideca-2E,7Z-dien-10,12-diinsäure-isobutylamid | −4.9 | −5.3 | −4.8 | −5.5 | −4.6 | −6.3 | −7.3 | −5.6 | −5.5 | −6 | −5.5 | −6 |
| Caftaric acid | −6.8 | −6.4 | −6.6 | −5.1 | −5.1 | −7.1 | −7.4 | −6.6 | −7.3 | −6.4 | −6.6 | −6.8 |
| 2-0-feruloly-tartaric acid | −6.4 | −6.3 | −6.6 | −5.7 | −4.6 | −7.1 | −7.6 | −6.2 | −7.4 | −5.9 | −6.4 | −6.6 |