Table 2.
The structures and mechanism of actions of the top retrieved compounds from the final docking study.
| Pharmacophore map | Official name of hit compounds and mechanism of action | Structure | Pharmacophore fit score | Binding energy (kcal/mol) |
|---|---|---|---|---|
Compound 1
|
Indian approved Bisoctrizole UV-filter |
|
46.23 | -11.21 |
| Traditional herbal isolate Prosapogenin induces apoptosis in human cancer |
|
46.48 | -11.14 | |
| NPC approved Narasin antibacterial |
|
45.69 | -10.96 | |
Compound 2
|
Traditional herbal isolate Physoxanthin Pro-vitamin A |
|
46.18 | -10.61 |
| Traditional herbal isolate Withaphysalin anticancer |
|
45.97 | -10.44 | |
| Traditional herbal isolate Alpha-carotene-5 6-epoxide |
|
45.85 | -9.70 | |
Compound 3
|
Traditional herbal isolate Kaempferitrin Antidiabetic |
|
36.53 | -11.42 |
| Traditional herbal isolate 7-methoxy baicalein |
|
37.53 | -10.45 | |
| FDA approved Conivaptan inhibitor of antidiuretic hormone |
|
36.88 | -10.41 | |
Compound 4
|
FDA approved Montelukast Eukotriene receptor antagonist |
|
55.72 | -8.03 |
| China approved Penfluridol antipsychotic |
|
56.94 | -7.51 | |
| NPC approved Manidipine antihypertensive |
|
54.96 | -7.27 | |
Compound 5
|
FDA Approved Rifaximin antibiotic |
|
37.84 | -10.49 |
| FDA Approved Irinotecan antineoplastic |
|
37.97 | -10.45 | |
| Traditional herbal isolate Periplocin antitumor |
|
36.98 | -10.29 | |
Compound 6
|
FDA approved Halofantrine antimalarial |
|
55.50 | -7.490 |
| FDA approved Dexlansoprazole proton pump inhibitor |
|
56.06 | -6.79 | |
| NPC approved Ethaverine Peripheral vasodilators |
|
57.33 | -6.31 | |
Compound 7
|
Traditional herbal isolate Guggulsterol anti-inflammatory |
|
37.39 | -10.04 |
| Traditional herbal isolate Tigogenin induces apoptosis in rheumatoid arthritis |
|
35.70 | -9.90 | |
| Traditional herbal isolate Solanine pneumonia |
|
36.18 | -9.83 | |
Compound 9
|
Traditional herbal Isolate Darutoside antiandrogen |
|
55.17 | -9.89 |
| NPC approved Reglitazar Anti-diabetic |
|
53.88 | -8.28 | |
| Traditional herbal isolate Kaempferol-3-Galactoside antimicrobial agent |
|
55.60 | -8.25 | |
Compound 10
|
FDA approved Ergocalciferol vitamin D analog |
|
35.91 | -10.51 |
| Traditional herbal isolate Methyl amentoflavone inhibitor of CYP3A4 |
|
35.32 | -10.48 | |
| Traditional herbal isolate Hemerocallin |
|
37.61 | -10.32 |