Research Article

Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis

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 IDIUPAC convention of the ligandHydrogen bondHydrophobic interactions

1ZINC016906991-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamideT67, T175, S64V35, I39, T63, G65, M86, G89, V90, T114, A169, T172, L275 and A277

2ZINC295902638-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-olateN66, T67, T114, H147, T175V35, I39, A169, T172, P197, T202, K207 and A277

3ZINC295902598-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-olateT67, H147, T175, L206ā€‰

4ZINC047832291-N,4-N-bis(3-phenylphenyl)piperazine-1,4-dicarboxamideQ204V35, G65, T63, N66, M86, T114, A169, T172, G205, L275 and A277

5ZINC295902578-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-olateT63, T67, T114, T175, L206V35, K36, I39, P138, T172, P197, K207 and A277