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HUANG Guo-Dong, ZHANG Rong, LUO Yong-Ping, ZENG Wei, WU Wen-Juan. Studies on the QSAR of ACE Inhibitory Tripeptides with Proline as C-Terminal and Determination Inhibitory Activities[J]. Chinese Journal of Structural Chemistry,
;2014, 33(12): 1741-1748.
doi:
10.14102/j.cnki.0254-5861.2011-0395
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A database of 38 tripeptides with C-terminal proline was constructed to study QSAR of ACE inhibitory peptides. The model was established using PLS based on the three z-scores of 20 coded amino acids. The prediction ability of tripeptides model was improved with proline as terminal. The coefficient of determination (R2) and the cross validated coefficient (QLOO2) of the model are 0.856 and 0.782 respectively. According to the model, two potential ACE inhibitory tripeptides ⅡP and IVP were synthesized. Their IC50 (inhibitor concentration that reduced enzyme activity by 50%) were proved to be 1.58 and 1.39 μM respectively by direct spectrophotometric measurement, and they are very close to the predicted value by the model.
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