Seyed Pouyan Pishva; Asghar Davood; Maryam Iman
Abstract
Present research on herbal food-derived phenolic compounds as angiotensin-I-converting enzyme (ACE) inhibitors has been well-documented. Punica granatum L. (pomegranate) is considered ...
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Present research on herbal food-derived phenolic compounds as angiotensin-I-converting enzyme (ACE) inhibitors has been well-documented. Punica granatum L. (pomegranate) is considered as a wonder fruit because of its substantial pharmacological properties. In fact, in- silico studies such as molecular docking can reduce the cost of studies and avoid unnecessary experimental investigations compared to other similar models of this kind of study.This research is conducted in-silico screening of pomegranate peel to identify potential angiotensin converting enzyme (ACE) inhibitors. Molecular docking was employed as the computational system to evaluate the interactions of six selected compounds considering antihypertensive and potential ACE inhibitory effects. Compounds were evaluated using HyperChem through molecular mechanics (MM) and parametric method 3 (PM3).This study demonstrates the limitations of in-silico models compared to in vivo studies. The potential of P. pomegranate peel compounds as a specific inhibitor and their transformation into a modern lead compound for therapeutic design showed a strong correlation between computational models and previous clinical findings. Luteolin, in particular, exhibited significant activity and is considered a potential lead compound in drug development. Further studies should explore the similarities between the structures of leuteolin and lisinopril, as luteolin could potentially be a new lead compound and a natural ACE inhibitor.
