Table 3.
Hydrogen bonds and amino acid residues identified by molecular docking of chemical compounds of FAEW to proteins of the NF-κB pathway.
| Protein | Ligand | Residues making H bonds | Residues involved in hydrophobic interactions |
|---|---|---|---|
| IκK | Baicalin | Thr23, Val29, Ala42, Lys44, Met65, Met96, Glu97, Tyr98, Cys99, Asp103, Val152, Ile165, Asp166, Leu167 | |
| β-hydroxy-DHP | Lys44 | Thr23, Val29, Ala42, Lys44, Met96, Glu97, Ile165, Asp166, Leu167 | |
| Isoliquiritin | Cys99, Lys147 | Leu21, Thr23, Gly24, Val29, Ala42, Glu97, Tyr98, Cys99, Lys147, Glu149, Ile165, Asp166, Gly184 | |
| Isoliquiritin apioside | Lys44, Cys99 | Thr23, Gly24, Val29, Ala42, Lys44, Met96, Glu97, Tyr98, Cys99, Lys147, Glu149, Ile165, Asp166, Leu167, Gly184 | |
| Liquiritin | Lys147 | Leu21, Thr23, Gly24, Ala42, Glu97, Cys99, Lys147, Glu149, Val152, Ile165, Asp166 | |
| Ononin | Cys99, Lys147 | Leu21, Gly22, Thr23, Val29, Ala42, Val74, Met96, Glu97, Tyr98, Cys99, Lys147, Val152, Ile165, Thr185 | |
| Oroxyloside | Cys99 | Thr23, Val29, Ala42, Lys44, Met65, Met96, Glu97, Tyr98, Cys99, Asp103, Glu149, Val152, Ile165, Asp166, Leu167 | |
| Fluoxetine (R) | Gly24, Val29, Ala42, Lys44, Met65, Met96, Tyr98, Ile165, Asp166, Leu167 | ||
| Fluoxetine (S) | Gly24, Val29, Lys44, Met96, Tyr98, Cys99, Ile165, Asp166, Leu167 | ||
| Albiflorin | Cys99 | Gly22, Val29, Lys44, Met 65, Val74, Met96, Glu97, Tyr98, Cys99, Asp103, Glu149, Asn150, Ile165, Asp166, Leu167 | |
| Paeoniflorin | Gly22, Val29, Lys44, Met65, Val74, Met96, Glu97, Tyr98, Cys99, Asp103, Glu149, Asn150, Ile165, Asp166, Leu167 | ||
| Pentagalloyl-β-D-glucose | Glu100 | Leu21, Gly22, Thr23, Val29, Ala42, Lys44, Glu61, Met65, Val73, Val74, Ala76, Leu94, Met96, Tyr98, Cys99, Glu100, Gly102, Asp103, Glu149, Asn150, Ile151, Val152, Ile165, Asp166, Leu167 | |
| MG-132 | Leu21, Thr23, Val29, Ala42, Met65, Val73, Val74, Met96, Glu97, Tyr98, Asp103, Val152, Ile164, Ile165, Asp166, Leu167 | ||
| p65-RelA | Baicalin | DA18, Lys122 | DT8, DT9, DT10, DA18, DG19, DT20, DC21, Lys122, Arg124 |
| β-hydroxy-DHP | DG19 | DT8, DT9,DT10, DA18, DG19, DT20, DC21 | |
| Isoliquiritin | DA18, DG19 | DC7, DT8, DT9, DT10, DA18, DG19, DT20, DC21, Lys123 | |
| Isoliquiritin apioside | DA18 | DT8, DT10, DA18, DG19, DC21 | |
| Liquiritin | DG19 | DT8, DT9, DA18, DG19, DT20, DC21, Lys123 | |
| Ononin | DG19 | DC7, DT8, DT9, DT10, DA18, DG19, DT20, DC21, Lys445 | |
| Oroxyloside | DG19, Lys122, Arg124 | DT8, DT9, DT10, DG19, DT20, DC21, Lys122, Lys123, Arg124 | |
| Fluoxetine (R) | DA18, DG19 | DC7, DT8, DT9, DT10, DA18, DG19, DT20, DC21 | |
| Fluoxetine (S) | DG19 | DC7, DT8, DT9,DT10, DG19, DT20, DC21 | |
| Albiflorin | DG19 | DC7, DT8, DT9, DT10, DA18, DG19, DT20, DC21, Arg124 | |
| Paeoniflorin | DG19 | DC7,DT8, DT9, DT10, DA18, DG19, DC21, DC22, Arg124 | |
| Pentagalloyl-β-D-glucose | DG19 | DC7, DC8, DT9, DG19, DT20, DC21, DC22, Lys123, Arg124 | |
| MG-132 | DG19 | DA6, DC7, DT8, DT9, DT10, DA18, DG19, DT20, DC21, DC22, Lys123 |