Table 2.
Calculated hydrogen and hydrophobic interactions for the top five best ranking ligands based on Autodock Vina score and Ligplot interactions.
| S. no. | ZINC ID | IUPAC convention of the ligand | Hydrogen bond | Hydrophobic interactions |
|---|---|---|---|---|
| 1 | ZINC01690699 | 1-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide | T67, T175, S64 | V35, I39, T63, G65, M86, G89, V90, T114, A169, T172, L275 and A277 |
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| 2 | ZINC29590263 | 8-chloro-7-[(2R,3R,4R,5S)-3-hydroxy-5-methoxy-6, 6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | N66, T67, T114, H147, T175 | V35, I39, A169, T172, P197, T202, K207 and A277 |
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| 3 | ZINC29590259 | 8-chloro-7-[(2R,3R,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | T67, H147, T175, L206 | |
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| 4 | ZINC04783229 | 1-N,4-N-bis(3-phenylphenyl)piperazine-1,4-dicarboxamide | Q204 | V35, G65, T63, N66, M86, T114, A169, T172, G205, L275 and A277 |
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| 5 | ZINC29590257 | 8-chloro-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | T63, T67, T114, T175, L206 | V35, K36, I39, P138, T172, P197, K207 and A277 |