Table 5. Binding Sites and Docking Scores of Emodin and Alaternin along with Reference Compounds in the Modeled of Human 5-hydroxytryptamine 1A Receptor (h5HT1AR).
| compounds | binding energy (kcal/mol) | no. of H-bonds | H-bond interaction residues | nonpolar interacting residues |
|---|---|---|---|---|
| serotonina (agonist) | –6.77 | 4 | Asp116 (salt bridge), Thr200, Thr121 | Ala203, Val117, Phe362, Phe361, Cys120 |
| WAY 100635a (antagonist) | –11.22 | 3 | Asp116 (salt bridge), Asn386 | Ala93, Tyr96, Thr200, Phe112, Cys120, Ala203, Pbe362, Phe361 |
| emodin | –7.01 | 1 | Cys187 | Asp116, Ile189, Phe112, Phe361 |
| alaternin | –6.77 | 1 | Cys187 | Asp116, Ile189, Phe112, Phe361, Trp358 |
a
Serotonin and N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-ethyl}-N-(2-pyridinyl) cyclohexanecarboxamide (WAY 100635) were used as reference ligands.