Table 1.
Predicted data of docking score, solubility, pharmacokinetics, drug-likeness and medicinal chemistry of the screened spice molecules.
| Sl. No. | Molecule | Binding energy (kcal/mol) |
ESOL Log S | Ali Log S | Silicos-IT LogSw | GI absorption | BBB permeant | Pgp substrate | Log Kp (cm/s) | Bioavailability score | Synthetic accessibility | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mpro | RBD Spro | |||||||||||
| 1 | 2-Decenoic acid | –5.4 | –4.6 | –2.8 | –4.23 | –2.15 | High | Yes | No | –4.68 | 0.56 | 2.44 |
| 2 | α-Terpinyl acetate | –5.5 | –5.0 | –3.35 | –4.21 | –2.36 | High | Yes | No | –4.69 | 0.55 | 3.13 |
| 3 | Capsaicin | –6.4 | –5.5 | –3.53 | –4.5 | –4.87 | High | Yes | No | –5.62 | 0.55 | 2.32 |
| 4 | Carvone | –6.2 | –5.2 | –2.41 | –2.72 | –2.16 | High | Yes | No | –5.29 | 0.55 | 3.33 |
| 5 | Cinnamaldehyde | –5.7 | –5.1 | –2.17 | –1.88 | –2.4 | High | Yes | No | –5.76 | 0.55 | 1.65 |
| 6 | Cuminaldehyde | –5.9 | –5.1 | –2.52 | –2.37 | –3.15 | High | Yes | No | –5.52 | 0.55 | 1.0 |
| 7 | Dipropyl disulfide | –3.1 | –3.0 | –2.14 | –3.42 | –2.48 | High | Yes | No | –5.3 | 0.55 | 2.79 |
| 8 | Eucalyptol | –5.2 | –4.9 | –2.52 | –2.59 | –2.45 | High | Yes | No | –5.3 | 0.55 | 3.65 |
| 9 | Linalool | –5.5 | –4.9 | –2.4 | –3.06 | –1.84 | High | Yes | No | –5.13 | 0.55 | 2.74 |
| 10 | Vanillin | –5.7 | –4.8 | –1.82 | –1.78 | –1.88 | High | Yes | No | –6.37 | 0.55 | 1.15 |
| 11 | Thymol | –5.8 | –5.3 | –3.19 | –3.4 | –3.01 | High | Yes | No | –4.87 | 0.55 | 1.0 |
| 12 | Sabinene hydrate | –5.2 | –4.7 | –2.07 | –2.18 | –1.91 | High | Yes | No | –5.74 | 0.55 | 2.82 |
| 13 | Piperine | –7.3 | –6.4 | –3.74 | –3.96 | –3.0 | High | Yes | No | –5.58 | 0.55 | 2.92 |
| 14 | Menthol | –5.6 | –5.2 | –2.88 | –3.5 | –1.48 | High | Yes | No | –4.84 | 0.55 | 2.63 |
| 15 | Eugenol | –6.0 | –5.0 | –2.46 | –2.53 | –2.79 | High | Yes | No | –5.69 | 0.55 | 1.58 |
| 16 | Estragole | –5.7 | –4.8 | –3.09 | –3.24 | –3.35 | High | Yes | No | –4.81 | 0.55 | 1.28 |
| 17 | Gingerol | –6.1 | –5.5 | –2.96 | –3.82 | –4.58 | High | Yes | No | –6.14 | 0.55 | 2.81 |
| 18 | Shogaol | –5.8 | –5.4 | –3.7 | –4.67 | –4.8 | High | Yes | No | –5.15 | 0.55 | 2.51 |
| 19 | Paradol | –6.0 | –4.6 | –3.72 | –4.79 | –5.52 | High | Yes | No | –5.08 | 0.55 | 2.28 |
| 20 | Zingerone | –6.0 | –5.1 | –1.8 | –1.68 | –3.1 | High | Yes | No | –6.7 | 0.55 | 1.52 |
| 21 | Borneol | –5.7 | –4.3 | –2.51 | –2.8 | –1.91 | High | Yes | No | –5.31 | 0.55 | 3.43 |
| 22 | Bornyl acetate | –5.3 | –4.8 | –3.63 | –4.57 | –2.58 | High | Yes | No | –4.44 | 0.55 | 3.64 |
| 23 | Citral | –5.5 | –4.7 | –2.43 | –3.05 | –1.96 | High | Yes | No | –5.08 | 0.55 | 2.49 |
| 24 | Citronellal | –4.8 | –4.8 | –2.88 | –3.88 | –2.33 | High | Yes | No | –4.52 | 0.55 | 2.57 |
| 25 | 2-Undecanone | –4.9 | –4.3 | –2.94 | –4.15 | –3.83 | High | Yes | No | –4.43 | 0.55 | 1.72 |
| 26 | Geranyl acetate | –5.4 | –4.8 | –3.21 | –4.3 | –2.52 | High | Yes | No | –4.63 | 0.55 | 2.72 |
| 27 | Nerolidol | –5.8 | –5.0 | –3.8 | –4.99 | –3.15 | High | Yes | No | –4.23 | 0.55 | 3.53 |
| 28 | Terpinen-4-ol | –5.2 | –5.5 | –2.78 | –3.36 | –1.91 | High | Yes | No | –4.93 | 0.55 | 3.28 |
| 29 | Terpineol | –5.7 | –5.2 | –2.87 | –3.49 | –1.69 | High | Yes | No | –4.83 | 0.55 | 3.24 |
| 30 | Decanal | –4.7 | –3.9 | –2.67 | –3.85 | –3.44 | High | Yes | No | –4.56 | 0.55 | 1.62 |