Dual-function activity prediction of fingered citron: Integrating hypotensive and Hypolipidaemic effects via molecular docking and QSAR methods

Abstract

For the further research of peptides with hypotensive and hypolipidaemic capacities. This study highlighted the both capacities of Fingered Citron Hydrolysates (FCH). In vitro results shown FCH inhibited ACE activity (slope: −0.11), exhibited pancreatic lipase inhibitory capacity (slope: 22.53), and cholesterol esterase inhibitory capacity (63.25 % at 30 mg/mL). The peptides APPDPIL, DAPIFH, NIPVIGF, and QIPGLN exhibited both these capacities. Active screening and in silico simulations were used for discovery and validation. Notably, in silico simulations validated our hypotheses, with Quantitative Structure-Activity Relationship (QSAR) models used to predict the values of hypotensive and hypolipidaemic peptides; molecular docking confirmed the interaction modes. Additionally, this study discusses the active sites and characteristics of hypotensive and hypolipidaemic peptides. The workflow in this study may also provide a viable approach for research on dual-and multifunctional peptides.