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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

From: Pharmacological and computational evaluation of fig for therapeutic potential in hyperactive gastrointestinal disorders

Target ProteinsPDB IDBargaptenPsoralenePsoralenosideGermanicol acetateStandard drugs
Adrenergic α13538−7.7−8.1−7.010.3−8.0A
Muscranic M15CXV−8.1−8.2−7.8− 10.5− 9.0B
Muscranic M34 U14−7.5−7.6− 7.9− 9.7− 8.6C
Dopaminergic D26CM4− 7.4− 8.7−7.39.7−10.6D
Calmodulin1CTR−5.8− 5.8− 6.0− 9.2− 8.3E
Calcium channel1T3S−6.2− 6.2− 6.5− 9.2− 7.9F
Histaminergic H13RZE− 6.6−6.5−7.0− 9.0−5.7G
H+/K+ ATPase5YLU−7.4−8.7−8.6− 9.6− 8.4H
Histaminergic H2P25021−8.2−8.2− 8.0− 9.2−6.1I
Mu Opioid5C1M−7.3− 7.4− 7.7− 9.3− 9.2J
  1. 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