A Virtual Screening Method for Inhibitory Peptides of Angiotensin I–Converting Enzyme

Abstract Natural small peptides from foods have been proven to be efficient inhibitors of Angiotensin I–converting enzyme (ACE) for the regulation of blood pressure. The traditional ACE inhibitory peptides screening method is both time consuming and money costing, to the contrary, virtual screening method by computation can break these limitations. We establish a virtual screening method to obtain ACE inhibitory peptides with the help of Libdock module of Discovery Studio 3.5 software. A significant relationship between Libdock score and experimental IC 50 was found, Libdock score = 10.063 log(1/IC 50 ) + 68.08 ( R 2 = 0.62). The credibility of the relationship was confirmed by testing the coincidence of the estimated log(1/IC 50 ) and measured log(1/IC 50 ) (IC 50 is 50% inhibitory concentration toward ACE, in μmol/L) of 5 synthetic ACE inhibitory peptides, which was virtual hydrolyzed and screened from a kind of seafood, Phascolosoma esculenta . Accordingly, Libdock method is a valid IC 50 estimation tool and virtual screening method for small ACE inhibitory peptides.