Discovery of novel angiotensin-converting enzyme inhibitory peptides by in silico and in vitro studies
Fenglin Jiao, Jinlin Yang, Fangfang Wang, Shanli Peng, Bo Zhou · RSC Advances · 2025
= 0.6451) methods. Furthermore, molecular docking was also employed to explore the binding mode of the inhibitory peptides at the active site of ACE. At the same time, the ligand-receptor binding characteristics are consistent with the contour map information. Taken together, the derived 3D-QSAR and molecular docking results would offer trustworthy clues for further optimization of this series of ACE inhibitory peptides. Finally, three novel tri-peptides are designed as prospective ACE inhibitors, and the predicted activities by developed 3D-QSAR models, binding affinity by molecular docking, the experimental activity by DOJINDO ACE Kit-WST reagent box all show effective inhibition on ACE.