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Target proteins | Methyl chlorogenate | Standard drugs |
E-value (kcal/mol) | H-bonds | Amino acids forming H-bonds | π-π bonds | Amino acids forming π-π bonds | Amino acids forming other hydrophobic interactions | Standard drugs | E-value (kcal/mol) | H-bonds | Amino acids forming H-bonds | π-π bonds | Amino acids forming π-π bonds | Amino acids forming other hydrophobic interactions |
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Adrenergic α1 | −7.5 | 2 | SER 158 GLN 177 | 0 | — | LEU 162ALA 103CYS 99PRO 161 | Phenylephrine | −6.6 | 5 | THR 111 SER 192 CYS 110 ASP 106 TYR 316 | 1 | PHE 298 | VAL 107(2) CYS 110 PHE 312 |
Muscarinic M1 | −7.5 | 6 | TYR 82(2) TYR 106(2) TYR 381 ILE 180 | 2 | TYR 404(2) | THR 189 | Pirenzepine | −8.8 | 2 | THR 189 TYR 381 | 1 | TRP 400 | LEU 183 |
Muscarinic M3 | −6.1 | 2 | GLU 6 ASN 9 | 0 | — | GLY 15 GLU 4 GLU 8 THR 7 ASN 9 | Atropine | −5.6 | 2 | GLU 6 THR 7 | 1 | PHE 10 | ALA 5 GLU 8(11) PRO 13(2) ASN 9(2) THR 7(3) |
Dopaminergic D2 | −7.8 | 9 | ASP 114 TYR 416 SER 409(2) THR 412 TYR 408 SER 193(2) HIS 393 | 1 | TYR 408 | ILE 184 | Domperidone | −9.3 | 3 | SER 193 TYR 408 TRP 413 | 5 | PHE 389 PHE 189 HIS 393(2) TRP 100 | VAL 115 VAL 190 ILE 184 PHE 189 TYR 408 TYR 416 VAL 91 LEU 94 |
Calmodulin | −6.2 | 0 | — | 0 | — | ILE 100 VAL 136 LEU 105 | Calmidazolium | −8.2 | 0 | — | 0 | — | LEU 105(3) VAL 136 ILE 100 ILE 125 PHE 92 VAL 108 MET 124(2) LEU 39(2) LEU 116 LEU 112(2) MET 109 LEU 18 VAL 35 PHE 19 ALA 15 |
Calcium channel | −7.3 | 2 | VAL 223 ARG 276 | 1 | PHE 308 | SER 226 VAL 224 GLU 305 SER 334 VAL 223 ARG 276 | Verapamil | −6.7 | 1 | SER 334 | 2 | PHE 308 PHE 63 | PHE 63 ARG 312 VAL 223(3) PHE 308 ALA 62 |
H+/K+ ATPase | −7.9 | 6 | ASP 749 SER 226 SER 225 SER 748 ALA 746 SER 169 | 0 | — | GLY 727 ASP 385 THR 387 VAL 728 LEU 173 ALA 750 SER 169 | Omeprazole | −8.1 | 0 | — | 2 | TYR 799(2) | CYR 213(2) ALA 335(2) VAL 331(3) ALA 123(2) GLN 127 ILE 126 ASP 132 |
Histaminergic H2 | −7.4 | 3 | GLN 79 TRP 275 TYR 94 | 0 | — | VAL 176 GLU 270 LYS 175 GLN 177 | Ranitidine | −5.7 | 4 | SER 75(2) TYR 94 TYR 278 | 1 | TYR 78 | ALA 271 LYS 175 GLU 267 SER 75(2) GLN 79 TYR 78 |
Mu-opioid | −9.2 | 6 | ILE 232(2) ARG 150 SER 189(2) CYS 148 | 0 | — | SER 275 THR 274 HIS 213 | Loperamide | −9.5 | 1 | ARG 150 | 0 | — | VAL 320 HIS 62 CYS 317 CYS 148 |
Phosphodiesterase enzyme | −8.9 | 4 | ASP 364 ASN 301 HIS 252 GLN 453 | 1 | PHE 456 | GLU 322MG 902(2) LEU 420 | Papaverine | −8.1 | 2 | GLN 453 TYR 424 | 2 | PHE 456(2) | ASP 402 LEU 420(2) TYR 424 HIS 296 |
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