Table 3.
The Amino Acid Residue of Targets Which Interacted with Sinomenine and Original Ligands via Hydrogen Bonds and Hydrophobic Contact
| Gene | Ligand | Hydrophilic Interactions | Hydrophobic Contacts |
|---|---|---|---|
| MAPK1 | FRZ | Lys54(A), Leu156(A) | Asp167(A), Asn154(A), Ser153(A), Ala52(A), Val39(A), Gln105(A), Ile103(A), Ile53(A) |
| Sinomenine | – | Thr110(A), Leu156(A), Asp111(A), Val139(A), Ser153(A), Ile31(A), Gly32(A), Ala52(A), Gln105(A), Lys54(A) | |
| NOS1 | KPJ | – | Ser462(B), Trp592(B), Gly591(B), Phe589(B), Gly422(B), Trp414(B), Arg419(B), Cys420(B), Ala417(B), Met575(B) |
| Sinomenine | Trp592(B) | Glu597(B), Phe589(B), Trp414(B), Val572(B), Pro570(B), Val654(B), Cys420(B), Gly591(B) | |
| NOS2 | AT2 | – | Cys200(D), Trp194(D), Trp372(D), Gly202(D), Glu377(D), Ile201(D), Met374(D), Gly371(D), Try489(D), Phe369(D), Leo209(D) |
| Sinomenine | Trp372(D) | Phe369(D), Trp194(D), Cys200(D), Gly371(D), Ile201(D), Met434(D), Gly2020(D), Glu377(D) | |
| NOS3 | 327 | – | Cys150(B), Phe319(B), Ser320(B), Leu159(B), Ser192(B), Trp144(B) |
| Sinomenine | Trp322(B) | Trp144(B), Cys150(B), Ser320(B), Gly321(B), Pro300(B), Phe319(B), Glu327(B), Gly152(B) | |
| NR3C1 | HJ4 | Gln570(A), Arg611(A) | Leu563(A), Met560(A), Gly568(A), Gly567(A), Leu566(A), Asn564(A), Tyr735(A), Met601(A), Cys736(A), Met639(A), Gln642(A), Leu732(A), Met646(A), Met604(A), Leu608(A), Phe623(A) |
| Sinomenine | Leu563(A) | Leu732(A), Met646(A), Met604(A), Met601(A), Trp600(A), Leu566(A), Asn564(A), Phe623(A), Arg611(A), Gln570(A), Gly567(A), Gly568 |