Table 4.
E-values (Kcal/mol) of best docked poses of bergapten, psoralene, psoralenoside, germanicol acetate 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 and H+/K+ ATPase pump
| Target Proteins | PDB ID | Bargapten | Psoralene | Psoralenoside | Germanicol acetate | Standard drugs |
|---|---|---|---|---|---|---|
| Adrenergic α1 | 3538 | −7.7 | −8.1 | −7.0 | 10.3 | −8.0A |
| Muscranic M1 | 5CXV | −8.1 | −8.2 | −7.8 | − 10.5 | − 9.0B |
| Muscranic M3 | 4 U14 | −7.5 | −7.6 | − 7.9 | − 9.7 | − 8.6C |
| Dopaminergic D2 | 6CM4 | − 7.4 | − 8.7 | −7.3 | 9.7 | −10.6D |
| Calmodulin | 1CTR | −5.8 | − 5.8 | − 6.0 | − 9.2 | − 8.3E |
| Calcium channel | 1T3S | −6.2 | − 6.2 | − 6.5 | − 9.2 | − 7.9F |
| Histaminergic H1 | 3RZE | − 6.6 | −6.5 | −7.0 | − 9.0 | −5.7G |
| H+/K+ ATPase | 5YLU | −7.4 | −8.7 | −8.6 | − 9.6 | − 8.4H |
| Histaminergic H2 | P25021 | −8.2 | −8.2 | − 8.0 | − 9.2 | −6.1I |
| Mu Opioid | 5C1M | −7.3 | − 7.4 | − 7.7 | − 9.3 | − 9.2J |
Standard inhibitors or activator of pathways are: (A) piranzapine, (B) phenoxy benzamine (C) atropine, (D) domperidone, (E) calmozolium, (F) verapamil, (G) pyrilimine, (H) omeprazole, (I) ranitidine and (J) loperamide