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Studies on the Bioactivities of ACE‐inhibitory Peptides with Phenylalanine C‐terminus Using 3D‐QSAR, Molecular Docking and in vitro Evaluation
Author(s) -
Qi Chunyan,
Lin Guimei,
Zhang Rong,
Wu Wenjuan
Publication year - 2017
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201600157
Subject(s) - tripeptide , quantitative structure–activity relationship , chemistry , docking (animal) , in vitro , stereochemistry , inhibitory postsynaptic potential , phenylalanine , peptide , biochemistry , computational biology , amino acid , biology , medicine , nursing , neuroscience
3D‐QSAR, molecular docking and activity evaluation were used to study the bioactivities of ACE‐inhibitory peptides with phenylalanine C‐terminus. Both CoMFA ( Q 2 =0.773, R 2 =0.992) and CoMSIA ( Q 2 =0.664, R 2 =0.990) models were constructed. According to the established models, four novel potent ACE‐inhibitory tripeptides GEF, VEF, VRF, and VKF were synthesized. The IC 50 values were respectively determined to be 13 μM, 23 μM, 5 μM, and 11 μM by in vitro evaluation. The results show good agreement with the predicted values. The established models play an important role in revealing the structure‐activity relationship of ACE‐inhibitory peptides and designing novel peptides with enhanced biological activity.