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
| 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 |
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