Table 4.
Comparison with available drugs and novel bioactive compounds.
| S.No | Drugs | GPCR lg | Ki | Ncr | Pi | Ei | nvio |
|---|---|---|---|---|---|---|---|
| Drugs for COVID-19 treatment prescribed by WHO | |||||||
| 1 | ASC-09 (TMC-310911) | −0.67 | −1.57 | −1.82 | 0.18 | −1.10 | 3 |
| 2 | Camostat | −0.10 | −0.32 | −0.20 | 0.07 | −0.08 | 0 |
| 3 | Chloroquine | 0.32 | 0.38 | −0.19 | 0.05 | 0.11 | 1 |
| 4 | Dapagliflozin | 0.15 | −0.05 | 0.09 | 0.06 | 0.25 | 0 |
| 5 | Famotidine | 0.06 | −0.80 | −1.08 | 0.22 | 0.38 | 1 |
| 6 | Favipiravir | −0.62 | −0.31 | −1.50 | −0.91 | −0.33 | 0 |
| 7 | Fluvoxamine | 0.33 | 0.23 | 0.37 | 0.26 | 0.28 | 0 |
| 8 | Hydroxychloroquine | 0.35 | 0.44 | −0.12 | 0.12 | 0.15 | 0 |
| 9 | Ivermectin | −2.49 | −3.23 | −2.94 | −1.89 | −2.53 | 2 |
| 10 | Lopinavir | 0.04 | −0.55 | −0.66 | 0.42 | −0.37 | 2 |
| 11 | Nafamostat | 0.28 | −0.03 | −0.16 | 0.57 | 0.19 | 1 |
| 12 | Nitazoxanide | −0.55 | −0.19 | −0.73 | −0.66 | −0.31 | 0 |
| 13 | Remdesivir | 0.27 | 0.20 | −0.48 | 0.49 | 0.38 | 2 |
| 14 | Ritonavir | −0.33 | −1.02 | −1.41 | 0.35 | −0.74 | 3 |
| 15 | Umifenovir (arbidol) | −0.19 | −0.39 | −0.34 | −0.46 | −0.07 | 0 |
| Justicia adhatoda (Family:Acanthaceae) | |||||||
| 1 | β-Sitosterol | 0.14 | −0.51 | 0.73 | 0.07 | 0.51 | 1 |
| 2 | Caryophyllene oxide | −0.08 | −0.86 | 0.62 | 0.00 | 0.57 | 0 |
| Ocimum sanctum (Family: Lamiaceae) | |||||||
| 1 | Campesterol | 0.11 | −0.48 | 0.71 | 0.01 | 0.50 | 1 |
| 2 | Caryophyllene oxide | −0.08 | −0.86 | 0.62 | 0.00 | 0.57 | 0 |
| 3 | Oleanolic acid | 0.28 | −0.40 | 0.77 | 0.15 | 0.65 | 1 |
| 4 | β-sitosterol | 0.14 | −0.51 | 0.73 | 0.07 | 0.51 | 1 |
| 5 | Stigmasterol | 0.12 | −0.48 | 0.74 | −0.02 | 0.53 | 1 |
| Solanum trilobatum (Family:Solanaceae) | |||||||
| 1 | Sobatum | 0.14 | −0.51 | 0.73 | 0.07 | 0.51 | 1 |
| 2 | Solasodine | 0.24 | −0.66 | 0.36 | 0.01 | 0.60 | 1 |
| 3 | Tomatidine | 0.32 | −0.50 | 0.28 | 0.17 | 0.57 | 1 |
| 4 | Disogenin | 0.05 | −0.57 | 0.58 | −0.06 | 0.61 | 1 |
| 5 | Campesterol | 0.11 | −0.48 | 0.71 | 0.01 | 0.50 | 1 |
| 6 | Sitosterol | 0.14 | −0.51 | 0.73 | 0.07 | 0.51 | 1 |
| 7 | Soladunalinidine | 0.40 | −0.40 | 0.09 | 0.31 | 0.55 | 1 |
| Andrographis paniculata (Family:Acanthaceae) | |||||||
| 1 | 14-Deoxy-11-hydroxyandrographolide | 0.39 | −0.41 | 0.94 | 0.15 | 0.72 | 0 |
| 2 | 3-O-beta-D-glucopyranosyl 14, 19-dideoxyandrographolide | 0.39 | −0.28 | 0.48 | 0.15 | 0.68 | 0 |
| 3 | 8, 17-Epoxy-14-deoxyandrographolide | 0.46 | −0.60 | 0.82 | 0.41 | 0.66 | 0 |
| 4 | Andrograpanin | 0.43 | −0.37 | 0.76 | 0.07 | 0.63 | 0 |
| 5 | Andrographiside | 0.36 | 0.08 | 0.55 | 0.28 | 0.80 | 2 |
| 6 | Andrographolide | 0.32 | −0.01 | 0.94 | 0.26 | 0.81 | 0 |
| 7 | Isoandrographolide | 0.32 | −0.01 | 0.94 | 0.26 | 0.81 | 0 |
| 8 | Neoandrographolide | 0.47 | −0.16 | 0.44 | 0.21 | 0.70 | 0 |
| Eucalyptus Sp., (Family:Myrtaceae) | |||||||
| 1 | Caryophyllene oxide | −0.08 | −0.86 | 0.62 | 0.00 | 0.57 | 0 |
| Alpinia officinarum (Family:Zingiberaceae) | |||||||
| 1 | β‑sitosterol | 0.14 | −0.51 | 0.73 | 0.07 | 0.51 | 1 |
| Plectranthus amboinicus (Family:Lamiaceae) | |||||||
| 1 | Caryophyllene oxide | −0.08 | −0.86 | −0.62 | 0.00 | 0.57 | 0 |
These novel phytocompounds directly targets the human COVID-19 immune receptors.