Table 2.
binding energy (ΔG), hydrophobic and H-bonding interactions of proposed compounds and fingolimod in the sphingosine-1-phosphate first subtype active site.
| Compounds | Structures | ΔG(kcal/mol) | H-bonding interactions | Hydrophobic interactions |
|---|---|---|---|---|
| Fingolimod |
|
-6.32 | SER208 LYS210 |
HIS242 LEU239 MET243 |
| 5a |
|
-7.10 | LEU209 HIS407 ARG410 |
PHE288 MET243 VAL211 TRP299 |
| 5b |
|
-6.72 | LYS210 SER208 GLN285 MET243 SER247 |
TYR306 VAL211 |
| 5c |
|
-7.01 | SER205 LEU209 HIS407 ARG410 |
MET243 VAL211 HIS327 TRP299 PHE288 |
| 5d |
|
-7.59 | SER208 HIS407 ARG410 |
VAL211 MET243 TPR299 MET246 PHE288 TRP299 |
| 5e |
|
-8.10 | LEU209 SER208 HIS407 ARG410 |
VAL211 MET243 TRP299 PHE288 |
| 5f |
|
-7.55 | LEU209 SER208 HIS407 ARG410 |
MET243 VAL211 LEU209 MET323 HIS437 PHE288 TRP299 |