Table 6.
Ligand-based virtual screening and molecular docking results regarding the antidiarrheal, anti-platelets, and anticholinesterase activity
| Target | Compounds | LBVS | Docking Score | |
|---|---|---|---|---|
|
1- Mu-type opioid receptor “Antidiarrheal target, the action on mu and delta opioid receptors leads to inhibition of diarrhea without constipation [64] |
4DKL* | 5C1M* | ||
| 1- (+)-Mollisacacidin | 0.994 | − 7.279 | − 9.051 | |
| 2- Catechin | 0.994 | − 7.822 | − 8.727 | |
| 3- Dicatechin | 0.983 | − 8.880 | − 12.268 | |
| 4- Epicatechin | 0.994 | 7.392 | − 8.836 | |
| a- Eluxadoline | – | − 6.868 | − 10.799 | |
| • A 4VO 401 | – | – | − 11.228 | |
|
2- Delta-type opioid receptor Antidiarrheal target |
4N6H* | 4EJ4* | ||
| 1- (+)-Catechin-3, 5-digallate | 0.998 | − 11.44 | − 10.808 | |
| 2- Dicatechin | 0.999 | − 12.06 | − 11.488 | |
| a- Eluxadoline | – | − 7.834 | − 7.712 | |
| • A EJ4 1219 | – | − 11.01 | – | |
| • A EJ4 500 | – | – | − 10.392 | |
|
3- P2Y12 receptor “Anti-platelets target has a central role in platelet activation” [65] |
4PXZ* | 4NTJ* | ||
| 1- 1, 6-di-O-galloyl-beta-D-glucose | 0.756 | − 11.99 | − 11.397 | |
| 2- Clopidogrel | – | − 5.521 | − 6.873 | |
| • A 6AD 1201 | – | − 20.29 | – | |
| • A AZJ 1201 | – | − 19.78 | – | |
|
4- Acetylcholinesterase enzyme “The reversible inhibition of enzyme acetylcholinesterase increases the concentration of acetylcholine that is helpful in neurodegenerative disorders like Alzheimer’s disease [66] |
1H22* | 1ODC* | ||
| 1- (+)-Catechin-4,5-digallate | 0.73 | − 12.837 | − 13.137 | |
| 2- (+)-Mollisacacidin | 0.984 | − 10.697 | − 11.074 | |
| 3- Acacetin | 0.74 | − 8.728 | − 10.147 | |
| 4- Catechin | 0.984 | − 11.143 | − 11.397 | |
| 5- Digallic acid | 0.94 | − 12.683 | − 13.272 | |
| 6- Epicatechin | 0.984 | − 11.053 | − 10.701 | |
| 7- Flavone | 1.0 | − 7.519 | − 7.521 | |
| 8- Leucocyanidin | 0.99 | − 12.967 | − 13.153 | |
| 9- Lupenone | 1.0 | − 10.976 | − 8.968 | |
| 10- Lupeol | 0.99 | − 11.737 | − 10.071 | |
| 11- Melacacidin | 0.99 | − 11.162 | − 11.291 | |
| 12- Niloticane | 1.0 | − 10.396 | − 10.735 | |
| a- Neostigmine | – | − 7.919 | − 8.196 | |
| • A E10 1536 | – | − 11.084 | − 11.266 | |
| • A A8B 1538 | – | – | − 11.266 | |
In Compounds, the numbers 1, 2, 3, … indicate A. nilotica’s phytochemical constituents, letters a, b, … indicates positive controls, • indicates the co-crystallized ligands, and the italic emphasis indicates compounds with the higher scores. At Ligand-Based Virtual Screening Score (LBVS sco.), en dash (–) means that the compound was not screened. Asterisk (*) indicates the PDB ID