TABLE 1.
Binding energy (kcal/mol) and post-dock analysis of the best conformational pose of brucine with H+/K+-ATPase, histaminergic (H2) receptor, cyclooxygenase (COX-1), tumor necrosis factor (TNF-α), nuclear factor kappa B (NFκB), prostaglandin (PGE2), cyclooxygenase (COX-2), and muscarinic (M1) receptor.
| Brucine | Standard drug | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Target protein | PDB ID | E-value (Kcal/mol) | H-bond | H-bonding residue | Binding residue forming other hydrophobic interactions | Drug name | E-value (Kcal/mol) | H-bond | H-bonding residue | Binding residue forming other hydrophobic interactions |
| H+/K+-ATPase | 5YLU | −8.7 | — | — | ASN138 | Omeprazole | −8.2 | 2 | CYS813 | ILE816 |
| ARG328 | LEU141 | |||||||||
| VAL331 | LEU796 | |||||||||
| GLN127 | TYR799 | |||||||||
| THR135 | ALA335 | |||||||||
| ASP137 | ALA339 | |||||||||
| H2 | H2P2501 | −8.1 | 2 | ASN292TYR202 | THR53 | Ranitidine | −8.5 | — | — | VAL113 |
| ILE112 | TRP387 | |||||||||
| ILE57 | TYR381 | |||||||||
| TYR288 | ALA196 | |||||||||
| COX-1 | 6Y3C | −7.6 | 2 | HIS90 | GLY354 | Aspirin | −6.9 | 1 | LYS231 | ARG116 |
| HIS95 | ASN515 | ASN54 | ||||||||
| GLN192 | ASN292 | |||||||||
| SER353 | TYR288 | |||||||||
| SER516 | TYR202 | |||||||||
| TNF-α | 1BKC | −8.11 | 1 | PRO437 | HIS415 | Aspirin | −6.2 | 3 | SER121 | THR118 |
| ILE438 | GLN372 | ASN122 | ||||||||
| ALA439 | LYS532 | |||||||||
| HIS405 | ||||||||||
| LEU348 | ||||||||||
| NFκB | 4Q3J | −8.58 | 2 | ASN240 | TYR227 | Curcumin | 8.42 | 4 | GLN372 | TYR374 |
| ARG23 | GLU207 | LYS532 | PRO543 | |||||||
| GLU179 | SER121 | ALA544 | ||||||||
| GLY180 | ILE124 | SER126 | ||||||||
| GLU184 | HIS122 | |||||||||
| PGE2 | 6AK3 | −6.92 | - | - | TRP344 | Dinoprostone | 8.24 | 5 | ARG333 | PHE140 |
| THR206 | ||||||||||
| TYR114 | ||||||||||
| SER336 | ||||||||||
| THR107 | ||||||||||
| COX-2 | 5IKQ | −2.99 | 1 | SER127 | ASP126 | Meclofenamate | 7.13 | 4 | GLU184 | PRO147 |
| ALA543 | CYS149 | ILE148 | ||||||||
| PRO542 | ARG237 | LEU236 | ||||||||
| SER541 | ASN240 | |||||||||
| M1 | 5CXV | −8.74 | 1 | ILE180 | TYR85 | Phenoxy benzamine | −5.20 | 4 | GLY349 | THR347 |
| TYR82 | HIS405 | LEU348 | ||||||||
| TRP400 | HIS409 | GLU406 | ||||||||
Standard inhibitors or activators of pathways are omeprazole, phenoxy benzamine, ranitidine, aspirin, meclofenamate, dinoprostone, and curcumin. Amino acids are arginine (ARG), isoleucine (ILE), asparagine (ASN), tyrosine (TYR), histidine (HIS), threonine (THR), glutamic acid (GLU), proline (PRO), phenylalanine (PHE), valine (VAL), glycine (GLY), tryptophan (TRP), leucine (LEU), cystine (CYS), aspartic acid (ASP), alanine (ALA), and serine (SER).