Compound 5 formed a more stable complex having hydrogen, electrostatic and hydrophobic bond interactions while compound 17 had hydrogen and hydrophobic bond interactions only. Molecular docking studies of compounds 5 (1-phenyl-4-(4-(2-(p-tolyloxy)ethyl)benzyl)piperazine) and 17 (4-(4-((4-phenylpiperazin-1-yl)methyl)phenethoxy)benzonitrile) with the androgen receptor gave binding affinities of −7.5 and −7.1 kcal/mol respectively. These results are similar to those reported for stable and robust models with high predicting power. A graph of the experimental activities and predicted activities showed a high correlation and a William's plot showed the presence of only one outlier compound. The Variance Inflation Factor of the descriptors were all greater than one but less than two and all descriptors were poorly correlated (r < 0.4). The built model with statistical parameters R 2 = 0.8483, R 2 adj = 0.8078, Q 2 cv = 0.7122 and external validation (R 2 test) 0.6682 revealed that the anti-proliferate activities were strongly dependent on the descriptors: MATS7c, MATS3e, maxwHBa and WPSA-3. Quantitative Structure Activity Relationship studies were carried out on arylpiperazine derivatives to investigate their anti-proliferate activity against prostate PC-3 cancer cell lines.
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