Table 4.
E-values (Kcal/mol) of best docked poses of methyl 4-O-galloylchlorogenate, β-amyrin-3-(3’-dimethyl) butyrate, lupeol-3-acetate, 4-caffeoylquinic acid and standard drugs against targets: adrenergic α1 receptor, muscranic M1, muscranic M3, dopaminergic D2, calmodulin, mu-opioid, voltage gated L-Type calcium channel, histaminergic H1, histamergic H2, H+/K+ ATPase pump and phosphodiesterase enzyme
| Target Proteins | PDB ID | β-amyrin-3-(3' dimethyl) butyrate | 4-Caffeoylquinic acid | Methyl 4-O-galloylchlorogenate | Lupeol-3-acetate | Standard drugs |
|---|---|---|---|---|---|---|
| Adrenergic α1 | 3538 | -10.3 | -8.4 | -8.5 | -9.9 | -8.0A |
| Muscranic M1 | 5CXV | -10.0 | -7.6 | -9.1 | -10.9 | -9.0B |
| Muscranic M3 | 4U14 | -9.3 | -7.8 | -8.9 | -9.5 | -8.6C |
| Dopaminergic D2 | 6CM4 | -9.7 | -8.4 | -9.4 | -9.5 | -10.6D |
| Calmodulin | 1CTR | -8.9 | -6.3 | -7.1 | -8.4 | -8.3E |
| Calcium channel | 1T3S | -9.3 | -7.4 | -7.4 | -8.9 | -7.9F |
| Histaminergic H1 | 3RZE | -8.5 | -7.1 | -6.9 | -8.0 | -5.7G |
| H+/K+ ATPase | 5YLU | -9.7 | -9.2 | -10.9 | -10.3 | -8.4H |
| Histaminergic H2 | P25021 | -8.7 | -8.6 | -9.7 | -8.8 | -6.1I |
| Mu-opioid | 5C1M | -10.5 | -7.3 | -8.4 | -9.4 | -9.2J |
| Phosphodiesterase enzyme | 3G4K | -10.5 | -9.1 | -8.8 | -9.7 | -8.3K |
Standard inhibitors or activator of pathways are: (A) phenoxy benzamine, (B) pirenzapine, (C) atropine, (D) domperidone, (E) calmozolium, (F) verapamil, (G) pyrilamine,(H) omeprazole, (I) ranitidine, (J) loperamide and (K) papaverine