Table 1.
Summary of selected constituents and reference compound (Acarbose); Chemical structures, Glide XP docking scores, hydrogen bond interactions and close contact residues.
| Ligands | Chemical Structure | Binding Energy Score (Kcal/mol) | Interaction (H-Bond) | Interaction (Hydrophobic) |
|---|---|---|---|---|
| Acarbose |
|
−14.90 | His A:305, Thr A:163, Asp A: 300, Ard A:195, Glu A:233, His A: 201, Tyr A:151, Gly A:104 |
Leu A: 165 |
| β-amyrin |
|
−4.38 | Asp A: 300 | Leu A:162, Leu A:165, His A:305, TrpA:59 |
| β-sitosterol |
|
−5.68 | Asp A:300, Asp A:197, Arg A:195 | Val A:107, His A:101, TrpA:59, Leu A:165, Tyr A:62 |
| Oleanolic acid |
|
−4.18 | Asp A: 197 | TrpA:58, TrpA:62, Leu A:165, HisA:305, Leu A:162 |