Table 10.
The predicted lead likeness, drug likeness, and synthetic accessibility score of phytochemical constituents having higher affinity scores
| Phytochemical constituent | Lipinski rule of fivea | Ghose filtersa | Veber filtersa | Egan filtersa | Muegge filtersa | Lead likeness | Synthetic accessibility |
|---|---|---|---|---|---|---|---|
| (−)-Epigallocatchin-5,7-gallate |
3 violations (MW > 500, rotatb. bonds > 10, H-don > 5). |
3 violations (MW > 480, M R > 130, atoms > 70) |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
4 violations (MW > 600, TPSA > 150, H-acc > 10, H-don > 5) |
1 violation (MW > 350) |
5.84 |
| (−)-Epigallocatchin-7-gallate |
2 violations (rotatb. bonds > 10, H-don > 5) |
No violations |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
3 violations (TPSA > 150, H-acc > 10, H-don > 5) |
1 violation (MW > 350) |
4.07 |
| (+)-Catechin-5,7-digallate |
3 violations (MW > 500, rotatb. bonds > 10, H-don >5) |
2 violations (MW > 480, M R > 130) |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
3 violations (TPSA > 150, H-acc > 10, H-don > 5) |
1 violation (MW > 350) |
4.62 |
| (+)-Mollisacacidin | Yes | Yes | Yes | Yes | Yes | Yes | 3.50 |
| 1,6-di-O-galloyl-beta-D-glucose |
1 violation (H-don > 5) |
1 violation (WLOGP < − 0.4) |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
2 violations (TPSA > 150,, H-don > 5) |
Yes | 4.17 |
| Acacetin | Yes | Yes | Yes | Yes | Yes | Yes | 2.98 |
| Catechin | Yes | Yes | Yes | Yes | Yes | Yes | 3.50 |
| Catechin-7-O-gallate |
1 violation (H-don > 5) |
Yes |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
2 violations (TPSA > 150,, H-don > 5) |
1 violation (MW > 350) |
4.03 |
| Dicatechin |
3 violations (MW > 500, H-acc > 10, H-don > 5) |
2 violations (MW > 480, M R > 130) |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
3 violations (TPSA > 150, H-acc > 10, H-don > 5) |
1 violation (MW > 350) |
5.32 |
| Digallic acid | Yes | Yes |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
2 violations (TPSA > 150, H-don > 5) |
Yes | 2.45 |
| Ellagic acid | Yes | Yes |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
Yes | Yes | 3.17 |
| Epicatechin | Yes | Yes | Yes | Yes | Yes | Yes | 3.50 |
| γ-Sitosterol |
1 violation (MLOGP > 4.15) |
3 violations (WLOGP > 5.6, M R > 130, atoms > 70) |
Yes |
1 violation (WLOGP > 5.88) |
2 violations (XLOGP3 > 5, heteroatoms < 2) |
1 violation (MW > 350, XLOGP > 3.5) |
6.30 |
| Kaempferol | Yes | Yes | Yes | Yes | Yes | Yes | 3.14 |
| Kaempferol-7-glucoside |
2 violations (H-acc > 10, H-don > 5) |
Yes |
1 violation (TPSA > 140) |
1 violation (TPSA > 131.6) |
3 violations (TPSA > 150,, H-acc > 10, H-don > 5). |
1 violation (MW > 350) |
5.24 |
| Leucocyanadin | Yes | Yes | Yes | Yes |
1 violation (H-don > 5). |
Yes | 3.76 |
| Melacacidin |
1 violation (H-don > 5). |
Yes | Yes | Yes |
1 violation (H-don > 5). |
Yes | 3.75 |
| Naringnen | Yes | Yes | Yes | Yes | Yes | Yes | 3.01 |
| Niloctane | Yes | Yes | Yes | Yes | Yes | Yes | 5.37 |
| Quercetin | Yes | Yes | Yes | Yes | Yes | Yes | 3.23 |
The synthetic accessibility is from 1 (very easy) to 10 (very difficult). The bold indicates desirable prosperity, the Italic indicates undesirable prosperity as well as the bold-italic indicates the best compounds
MW molecular weight, rotatb. bonds rotatable bonds, M R molar refractivity, H-don hydrogen bond donors, H-acc hydrogen bond acceptors, TPSA topological polar surface area
aLipinski rule of five, Ghose, Veber, Egan, and Muegge describe the relationship between the pharmacokinetic and physiochemical parameters. The parameters including molecular weight, number of rotatable bonds, molar refractivity, number of hydrogen bond donors and acceptors, as well as the topological polar surface area. Each parameter has a specific range that the structure must not be under or above it to be free from violation [12]