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