Research Article
Urease and α-Chymotrypsin Inhibitory Activities and Molecular Docking Studies of Alkaloids Isolated from Medicinal Plant Isatis minima Bunge
Table 3
Potential interaction research and docking score of dock conformations towards Bacillus pasteurii urease.
| S. no. | Docking scores | Ligand | Receptor | Interaction | Distance | E (kcal/mol) |
| 1 | −7.1082 | C 30 | 6-Ring | TRP | 225 | (C) | H-Pi | 4.08 | −0.1 | 6-Ring | CA | GLY | 167 | (C) | Pi-H | 4.9 | −0.1 | 5-Ring | CB | HIS | 324 | (C) | Pi-H | 4.06 | −1.4 | 6-Ring | CB | HIS | 324 | (C) | Pi-H | 4.79 | −0.3 | 5-Ring | CD2 | HIS | 324 | (C) | Pi-H | 4.04 | −0.3 | 6-Ring | 5-Ring | HIS | 324 | (C) | Pi-Pi | 3.8 | 0 | 2 | −5.9783 | C 24 | SG | CYS | 322 | (C) | H-donor | 3.45 | −0.1 | O 32 | NZ | LYS | 169 | (C) | H-acceptor | 3.13 | −1.9 | C 40 | 5-Ring | HIS | 324 | (C) | H-Pi | 3.98 | −0.3 | 5-Ring | CD | LYS | 169 | (C) | Pi-H | 4.13 | −0.4 | 3 | −8.6876 | N 11 | OD2 | HIS | 323 | (C) | H-donor | 2.75 | −3.6 | O 42 | N | HIS | 323 | (C) | H-donor | 2.66 | −1.7 | O 30 | NZ | HIS | 222 | (C) | H-acceptor | 2.87 | −2.5 | 4 | −7.8349 | C 1 | OD1 | ASP | 224 | (C) | H-donor | 3.34 | −0.2 | C 41 | OD1 | ASP | 332 | (C) | H-donor | 3.58 | −0.2 |
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