Skip to main content

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 proteins

PDB ID

Bargapten

Psoralene

Psoralenoside

Germanicol acetate

Standard drugs

Adrenergicα1

3538

ALA 184CYS 101ILE 98

VAL 169

VAL 169ALA 184ILE 98

MET 305

ARG 276VAL 245,242MET 273ALA 280,274

ALA 184LE 98CYS 101VAL 169VAL 168A

Muscranic M1

5CXV

ALA 196

ILE 119LEU 64,367ALA 363ARG 123

LEU 183TYR 106B

Muscranic M3

4 U14

ALA 238, CYS 532

CYS 532ALA 238

ARG 1014

ILE 128,222TYR 127,506ASN 526,131TRP 525

TYR 533, 529CYS 532TRP 503VAL 155ALA 238C

Dopaminergic D2

6CM4

CYS 118HIS 393

VAL 115CYS 118ALA 122

VAL 91TYR 408

TYR 416LEU 94ILE 184TRP 100

PHE 202ILE 383TYR 213ALA 376GLN 373D

Calmodulin

1CTR

LEU 105MET 144ILE 100ALA 128VAL 136

ILE 100ILE 125VAL 136

ALA 15

ILE 119LEU 347,64ALA 363VAL 127

PHE 19LEU 116LEU 18ALA 15VAL 136ALA 100E

Calcium channel

1T3S

LYS 51THR 55GLU 49

VAL 48LEU 24,58TYR 108

LYS 1170THR 1471ASP 1468TYR 1163F

Histaminergic H1

3RZE

ASP 91VAL 95VAL 92ASN 252

ASN 252VAL 95

ASP 91ASN 252

GLY 239TYR 201MET 238LEU 198,231ALA 197,204

ALA 1074ALA 1073LEU 1032G

H+/K+ ATPase

5YLU

VAL 798ARG 972GLY 796

LYS 501LYS 480ALA 503GLY 611

GLY 711VAL 712LYS 187THR 371

LYS 719VAL 243PRO 716, 688

GLY 245PHE 475VAL 712ASN 713LYS 187H

Histaminergic H2

P25021

ASP 91VAL 95VAL 92

ASN 252VAL 95

GLY 239MET 238LEU 198, 231HIS 228ALA 197

ALA 269VAL 72, 268TRP 265

TYR 275ASN 271ALA 178I

Mu-Opioid

5C1M

ILE 296VAL 236

SER 109ALA 196

ILE 198PHE 156LEU 196ALA 197

ILE 322, 296TRP 318VAL 300HIS 319TYR 128

ILE 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