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Studies on the Bioactivities of ACE-inhibitory Peptides with Phenylalanine C-terminus Using 3D-QSAR, Molecular
Chunyan Qi1, Guimei Lin2, Rong Zhang1
1Department of Physical chemistry, School of Pharmacy, Guangdong Pharmaceutical University, Guangdong, 510006, P.R. China.
Abstract:
3D-QSAR, molecular docking and activity evaluation were used to study the bioactivities of ACE-inhibitory peptides with phenylalanine C-terminus. Both CoMFA (Q2 =0.773, R2 =0.992) and CoMSIA (Q2 =0.664, R2 =0.990) models were constructed. According to the established models, four novel potent ACE-inhibitory tripeptides GEF, VEF, VRF, and VKF were synthesized. The IC50 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.
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