TABLE 3.
Molecular docking and nonbonded interaction of isolated compounds of P. chaba.
| Receptor | Compounds name | Binding affinity | Bond | Amino acid residues |
|---|---|---|---|---|
| Cyclooxygenase 2 (6COX) | C1 | −8.2 | Conventional hydrogen bond | LEU171, LYS459, LYS459 |
| Alkyl | PRO162, LEU171, ARG456 | |||
| C2 | −7.5 | Conventional hydrogen bond | ARG44, GLN461, CYS36, ARG469, CYS41, GLU465 | |
| Alkyl | ARG44, LEU152, ARG469, CYS36 | |||
| Diclofenac Sodium | −7.7 | Conventional hydrogen bond | LYS468, ARG469 | |
| Carbon–hydrogen bond | SER471 | |||
| Pi‐Alkyl | LYS468 | |||
| Kappa opioid receptor (6VI4) | C1 | −9.7 | Conventional hydrogen bond | TYR139, ASP138 |
| Alkyl | CYS210 | |||
| Pi‐Alkyl | TYR312 | |||
| C2 | −7.6 | Conventional hydrogen bond | THR111, ASP138 | |
| Pi‐Sulfur | TYR320 | |||
| Alkyl | ILE290, ILE316 | |||
| Pi‐Alkyl | TRP287 | |||
| Loperamide | −8.4 | Conventional hydrogen bond | ARG202 | |
| Carbon–hydrogen bond | CYS210, ASN122 | |||
| Alkyl | VAL108, VAL207, VAL118 | |||
| Pi‐Anion | ASP138 | |||
| Pi‐Alkyl | VAL134 | |||
| Antibacterial protein (1AJ6) | C1 | −8.5 | Conventional hydrogen bond | ASN46, ARG76, ASP49 |
| Alkyl | ILE78, ALA100, ILE94 | |||
| C2 | −6.7 | Conventional hydrogen bond | ALA100, THR165, HIS99, ASN46, ASP73, GLY117 | |
| Alkyl | ILE78, ILE94, ILE78 | |||
| Azithromycin | −9.1 | Conventional hydrogen bond | GLY77 | |
| Carbon–hydrogen bond | ASP73 | |||
| Alkyl | PRO79 | |||
| Ciprofloxacin | −7.7 | Conventional hydrogen bond | GLY77, THR165 | |
| Carbon–hydrogen bond | ASN46, GLY119 | |||
| Alkyl | ILE94, ILE78 | |||
| Pi‐Alkyl | ILE78 | |||
| Amoxicillin | −7.3 | Conventional hydrogen bond | VAL97, ASN46 | |
| Alkyl | ILE78, PRO79, ILE94 | |||
| Pi‐Alkyl | ILE94, ALA100 |