Id |
Subject |
Object |
Predicate |
Lexical cue |
T54 |
0-8 |
Sentence |
denotes |
Table 1. |
T55 |
10-143 |
Sentence |
denotes |
Predicted data of docking score, solubility, pharmacokinetics, drug-likeness and medicinal chemistry of the screened spice molecules. |
T56 |
144-147 |
Sentence |
denotes |
Sl. |
T57 |
148-151 |
Sentence |
denotes |
No. |
T58 |
153-336 |
Sentence |
denotes |
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 |
T59 |
337-351 |
Sentence |
denotes |
Mpro RBD Spro |
T60 |
352-436 |
Sentence |
denotes |
1 2-Decenoic acid –5.4 –4.6 –2.8 –4.23 –2.15 High Yes No –4.68 0.56 2.44 |
T61 |
437-525 |
Sentence |
denotes |
2 α-Terpinyl acetate –5.5 –5.0 –3.35 –4.21 –2.36 High Yes No –4.69 0.55 3.13 |
T62 |
526-604 |
Sentence |
denotes |
3 Capsaicin –6.4 –5.5 –3.53 –4.5 –4.87 High Yes No –5.62 0.55 2.32 |
T63 |
605-682 |
Sentence |
denotes |
4 Carvone –6.2 –5.2 –2.41 –2.72 –2.16 High Yes No –5.29 0.55 3.33 |
T64 |
683-766 |
Sentence |
denotes |
5 Cinnamaldehyde –5.7 –5.1 –2.17 –1.88 –2.4 High Yes No –5.76 0.55 1.65 |
T65 |
767-849 |
Sentence |
denotes |
6 Cuminaldehyde –5.9 –5.1 –2.52 –2.37 –3.15 High Yes No –5.52 0.55 1.0 |
T66 |
850-937 |
Sentence |
denotes |
7 Dipropyl disulfide –3.1 –3.0 –2.14 –3.42 –2.48 High Yes No –5.3 0.55 2.79 |
T67 |
938-1017 |
Sentence |
denotes |
8 Eucalyptol –5.2 –4.9 –2.52 –2.59 –2.45 High Yes No –5.3 0.55 3.65 |
T68 |
1018-1095 |
Sentence |
denotes |
9 Linalool –5.5 –4.9 –2.4 –3.06 –1.84 High Yes No –5.13 0.55 2.74 |
T69 |
1096-1175 |
Sentence |
denotes |
10 Vanillin –5.7 –4.8 –1.82 –1.78 –1.88 High Yes No –6.37 0.55 1.15 |
T70 |
1176-1251 |
Sentence |
denotes |
11 Thymol –5.8 –5.3 –3.19 –3.4 –3.01 High Yes No –4.87 0.55 1.0 |
T71 |
1252-1339 |
Sentence |
denotes |
12 Sabinene hydrate –5.2 –4.7 –2.07 –2.18 –1.91 High Yes No –5.74 0.55 2.82 |
T72 |
1340-1418 |
Sentence |
denotes |
13 Piperine –7.3 –6.4 –3.74 –3.96 –3.0 High Yes No –5.58 0.55 2.92 |
T73 |
1419-1496 |
Sentence |
denotes |
14 Menthol –5.6 –5.2 –2.88 –3.5 –1.48 High Yes No –4.84 0.55 2.63 |
T74 |
1497-1575 |
Sentence |
denotes |
15 Eugenol –6.0 –5.0 –2.46 –2.53 –2.79 High Yes No –5.69 0.55 1.58 |
T75 |
1576-1656 |
Sentence |
denotes |
16 Estragole –5.7 –4.8 –3.09 –3.24 –3.35 High Yes No –4.81 0.55 1.28 |
T76 |
1657-1736 |
Sentence |
denotes |
17 Gingerol –6.1 –5.5 –2.96 –3.82 –4.58 High Yes No –6.14 0.55 2.81 |
T77 |
1737-1813 |
Sentence |
denotes |
18 Shogaol –5.8 –5.4 –3.7 –4.67 –4.8 High Yes No –5.15 0.55 2.51 |
T78 |
1814-1892 |
Sentence |
denotes |
19 Paradol –6.0 –4.6 –3.72 –4.79 –5.52 High Yes No –5.08 0.55 2.28 |
T79 |
1893-1970 |
Sentence |
denotes |
20 Zingerone –6.0 –5.1 –1.8 –1.68 –3.1 High Yes No –6.7 0.55 1.52 |
T80 |
1971-2048 |
Sentence |
denotes |
21 Borneol –5.7 –4.3 –2.51 –2.8 –1.91 High Yes No –5.31 0.55 3.43 |
T81 |
2049-2134 |
Sentence |
denotes |
22 Bornyl acetate –5.3 –4.8 –3.63 –4.57 –2.58 High Yes No –4.44 0.55 3.64 |
T82 |
2135-2212 |
Sentence |
denotes |
23 Citral –5.5 –4.7 –2.43 –3.05 –1.96 High Yes No –5.08 0.55 2.49 |
T83 |
2213-2295 |
Sentence |
denotes |
24 Citronellal –4.8 –4.8 –2.88 –3.88 –2.33 High Yes No –4.52 0.55 2.57 |
T84 |
2296-2379 |
Sentence |
denotes |
25 2-Undecanone –4.9 –4.3 –2.94 –4.15 –3.83 High Yes No –4.43 0.55 1.72 |
T85 |
2380-2465 |
Sentence |
denotes |
26 Geranyl acetate –5.4 –4.8 –3.21 –4.3 –2.52 High Yes No –4.63 0.55 2.72 |
T86 |
2466-2545 |
Sentence |
denotes |
27 Nerolidol –5.8 –5.0 –3.8 –4.99 –3.15 High Yes No –4.23 0.55 3.53 |
T87 |
2546-2630 |
Sentence |
denotes |
28 Terpinen-4-ol –5.2 –5.5 –2.78 –3.36 –1.91 High Yes No –4.93 0.55 3.28 |
T88 |
2631-2711 |
Sentence |
denotes |
29 Terpineol –5.7 –5.2 –2.87 –3.49 –1.69 High Yes No –4.83 0.55 3.24 |
T89 |
2712-2790 |
Sentence |
denotes |
30 Decanal –4.7 –3.9 –2.67 –3.85 –3.44 High Yes No –4.56 0.55 1.62 |