Table 1 Docking and MM-GBSA scores of the top 5 lead compounds
From: Quassia amara bioactive compounds as a Novel DPP-IV inhibitor: an in-silico study
S. no. | PUBCHEM ID | Compound name | Docking Score (Kcal/mol) | MM-GBSA |
|---|---|---|---|---|
1 | 5280441 | Vitexin | − 7.47 | − 35.43 |
2 | 429906 | Quassimarin | − 7.341 | − 23.58 |
3 | 6711208 | Simalikalactone D | − 7.156 | − 28.64 |
4 | 122784 | Brucein D | − 6.579 | − 30.21 |
5 | 131752166 | Quassinol | − 6.49 | − 31.78 |
6 | 11450633 | Alogliptin | − 3.8 | − 16.2 |