Table 2.
Guided virtual screening of the best five screened natural compounds
| Ligand ID (PubChem ID) | Ligand name | Binding energy (kcal/mol) | Dissociation constant (µM) | Contacting residues |
|---|---|---|---|---|
| 0435 (CID: 122535858) | 3-Chloro-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1H-indole-2-carboxamide | − 9.0010 | 0.25 | L18, M61, L62, H79, I103, F161, T191, F192, G193, F194, D197, I198, C207, G210, A215, H238, K239, D242, H265, Zn306 |
| 0436 (CID:122514279) | 1-Ethyl-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]indole-2-carboxamide | − 9.0010 | 0.25 | L18, M61, L62, C63, H79, I103, F161, T191, F192, G193, F194, D197, I198, C207, G210, A215, H238, K239, D242, H265, Zn306 |
| 1812 (CID:90797680) | 5-Chloro-N-[(2R)-4-(dihydroxyamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide | − 8.6920 | 0.40 | L18, M61, L62, C63, E78, H79, I103, F161, T191, F192, G193, F194, I198, C207, G210, S211, C214, A215, V217, H238, K239, D242, H265, Zn306 |
| 2584 (CID:57056726) (CID:57056726) | N-[(2S)-1-Amino-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-indole-2-carboxamide | − 8.5170 | 0.57 | L18, M61, L62, C63, H79, I103, F161, T191, F192, G193, I198, C207, G210, S211, C214, A215, V217, H238, K239, D242, H265, Zn306 |
| 2545 (CID:59897361) | 5-Chloro-N-[(2S,3R)-3-hydroxy-4-oxo-1-phenylpentan-2-yl]-1H-indole-2-carboxamide | − 8.4390 | 0.66 | L18, T60, M61, L62, C63, E78, H79, I103, F161, T191, F192, G193, I198, C207, G210, S211, C214, A215, V217, H238, K239, D242, H265, Zn306 |