Table 5 Hydrogen bonds (H-bonds) formed by 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 | |||||
|---|---|---|---|---|---|---|---|---|---|---|---|
H-bonds | Amino Acids | H-bonds | Amino Acids | H-bonds | Amino Acids | H-bonds | Amino Acids | H-bonds | Amino Acids | ||
Adrenergic α1 | 3538 | 0 | – | 4 | SER 180(2) THR 181 THR 102 | 5 | THR 78 THR 323 ASP 320 GLN 9 GLY 81 | 1 | THR 283 | 0A | – |
Muscranic M1 | 5CXV | 2 | CYS 407 SER 109 | 1 | ASN 382 | 0 | – | 0 | – | 2B | ILE 180 TYR 381 |
Muscranic M3 | 4 U14 | 1 | SER 151 | 0 | – | 2 | GLU 1011 ASP 1010 | 1 | TYR 148 | 0C | – |
Dopaminergic D2 | 6CM4 | 1 | TYR 416 | 1 | SER 193 | 1 | SER 409 | 1 | ILE 403 | 2D | TYR 413 GLU 95 |
Calmodulin | 1CTR | 0 | – | 0 | – | 3 | GLU 114 GLU 14 GLU 127 | 0 | – | 0E | – |
Calcium channel | 1T3S | 1 | ARG 168 | 1 | ARG 168 | 3 | SER 177 ASN 123 ASP 126 | 2 | GLY 178 SER 177 | 2F | GLN 1156 ILE 381 |
Histaminergic H1 | 3RZE | 1 | TRP93 | 1 | TRP 93 | 4 | SER 128 ARG 125 ASN 63 ASN 472 | 0 | – | 0G | – |
H+/K+ ATPase | 5YLU | 2 | THR 799 TYR 308 | 1 | ARG 544 | 5 | ALA 730 ASP 710 ASP 369 SER 477 ASN 713 | 0 | – | 1H | SER 477 |
Histaminergic H2 | P25021 | 3 | SER 185 SER 181 THR 173 | 3 | SER 185 SER 181 THR 173 | 4 | TYR 275 CYS 169 ASP 170 THR 173 | 0 | – | 2I | THR 173 |
Mu Opioid | 5C1M | 1 | HIS 297 | 1 | ASN 382 | 3 | TYR 1018 ASN 1020 GLU 1011 | 0 | – | 1J | TYR 128 |