Research Article

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

Table 1

Molecules from NCI subset II of the ZINC database after virtual screening.

S. no. ZINC ID of the screened moleculesIUPAC Convention of the ligand Energy score Kcal/MolHydrogen bondHydrophobic Molecular weight (g/mol)Log P value
Interaction of ligand with active site residues

1ZINC016906991-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide−13412548.593366

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-olate−11.578696.120146.1

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-olate−11.568696.120146.1

4ZINC047832291-N,4-N-bis(3-phenylphenyl)piperazine-1,4-dicarboxamide−11.5111476.568925

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-olate−11.478696.120146.1

6ZINC295902628-chloro-7-[(2R,3R,4R,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−11.368696.120146.1

7ZINC015687932-[4-[4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylphenyl]-2-methylphenyl]-2 azaspiro[4.4]nonane-1,3-dione−11.146484.586084.7

8ZINC01736227(2S)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole−11.126392.44926.7

9ZINC13152284(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole−1133392.44926.7

10ZINC18055497−1133479.675744.7

11CID_99478 (Natural substrate)−5.772147.12926