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Table 7 Hydrophobic interactions formed by bergapten, psoralene, psorelenoside, 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
Adrenergicα13538ALA 184CYS 101ILE 98
VAL 169
VAL 169ALA 184ILE 98MET 305ARG 276VAL 245,242MET 273ALA 280,274ALA 184LE 98CYS 101VAL 169VAL 168A
Muscranic M15CXVALA 196ILE 119LEU 64,367ALA 363ARG 123LEU 183TYR 106B
Muscranic M34 U14ALA 238, CYS 532CYS 532ALA 238ARG 1014ILE 128,222TYR 127,506ASN 526,131TRP 525TYR 533, 529CYS 532TRP 503VAL 155ALA 238C
Dopaminergic D26CM4CYS 118HIS 393VAL 115CYS 118ALA 122VAL 91TYR 408TYR 416LEU 94ILE 184TRP 100PHE 202ILE 383TYR 213ALA 376GLN 373D
Calmodulin1CTRLEU 105MET 144ILE 100ALA 128VAL 136ILE 100ILE 125VAL 136ALA 15ILE 119LEU 347,64ALA 363VAL 127PHE 19LEU 116LEU 18ALA 15VAL 136ALA 100E
Calcium channel1T3SLYS 51THR 55GLU 49VAL 48LEU 24,58TYR 108LYS 1170THR 1471ASP 1468TYR 1163F
Histaminergic H13RZEASP 91VAL 95VAL 92ASN 252ASN 252VAL 95ASP 91ASN 252GLY 239TYR 201MET 238LEU 198,231ALA 197,204ALA 1074ALA 1073LEU 1032G
H+/K+ ATPase5YLUVAL 798ARG 972GLY 796LYS 501LYS 480ALA 503GLY 611GLY 711VAL 712LYS 187THR 371LYS 719VAL 243PRO 716, 688GLY 245PHE 475VAL 712ASN 713LYS 187H
Histaminergic H2P25021ASP 91VAL 95VAL 92ASN 252VAL 95GLY 239MET 238LEU 198, 231HIS 228ALA 197ALA 269VAL 72, 268TRP 265TYR 275ASN 271ALA 178I
Mu-Opioid5C1MILE 296VAL 236SER 109ALA 196ILE 198PHE 156LEU 196ALA 197ILE 322, 296TRP 318VAL 300HIS 319TYR 128ILE 296TYR 326VAL 300MET 151ILE 322J
  1. Standard inhibitors or activators are: (A) phenoxy benzamine, (B) piranzapine, (C) atropine, (D) domperidone, (E) calmozolium, (F) verapamil, (G) pyrilimine, (H) omeprazole, (I) ranitidine, and (J) loperamid.. Amino acids are: ALA, alanine; ARG, arginine; ASN, asparagine; ASP, aspartic acid; CYS, cysteine; GLN, glutamine; GLU, glutamic acid; GLY, glycine; HIS, histidine; ILE, isoleucine; LYS, lysine; MET, methionine; PHE, phenylalanine; PRO, proline; SER, serine; THR, threonine; TRP, tryptophan; TYR, tyrosine and VAL, valine