Hypertension is declared as the major risk factor of cardiovascular diseases and stroke, and the leading cause of premature deaths. ACE is a zinc dependent dipeptidyl peptidase and plays key role in controlling blood pressure via renin angiotensin system (RAS), and hence serves as the promising target for antihypertension drugs. Many food derived antihypertensive peptides have been identified recently. However, their ACE inhibitory activity, interactions and stability are not fully evaluated. Our work focused on combination of modern bioinformatics techniques for efficient evaluation of potent ACE inhibitory food peptides and understanding of interactions between ACE and inhibitory peptides. We reported novel antihypertensive peptide IQDVPS, LQPGS, VIP from date, salmon and soybean proteins respectively. Food proteins were digested in-silico to release peptides. Molecular docking studies revealed high binding affinities and interactions with ACE active site. MD simulations and Alanine Scanning were carried out to study the stability of these ACE-peptide complexes in cell like environment. The results showed that the suggested peptides competitively inhibit ACE by tightly binding to its active site, meanwhile maintaining the structural stability of the complex. ACE-LQPGS (Salmon) was found to have best binding with least structural fluctuations.

高血压被宣布为心血管疾病和中风的主要危险因素，也是过早死亡的主要原因。ACE是锌依赖性的二肽基肽酶，在通过肾素血管紧张素系统（RAS）控制血压中起着关键作用，因此成为抗高血压药物的有希望的靶标。最近已鉴定出许多食品衍生的降压肽。但是，它们的ACE抑制活性，相互作用和稳定性尚未得到充分评估。我们的工作集中于现代生物信息学技术的结合，以有效评估有效的ACE抑制性食品肽，并了解ACE与抑制性肽之间的相互作用。我们报道了新型降压肽IQDVPS，LQPGS，迄今为止的VIP，鲑鱼和大豆蛋白。消化食物蛋白质在计算机上释放肽。分子对接研究揭示了高结合亲和力和与ACE活性位点的相互作用。进行了MD模拟和丙氨酸扫描以研究这些ACE-肽复合物在细胞样环境中的稳定性。结果表明，所建议的肽通过紧密结合ACE的活性位点竞争性抑制ACE，同时保持复合物的结构稳定性。发现ACE-LQPGS（鲑鱼）具有最佳结合，结构波动最小。