چکیده

Background: Many natural peptide compounds have inhibitory effects on the angiotensin converting enzyme (ACE), effective in the treatment of cardiovascular disease and reducing mortality in patients with Covid-19. Aim of the study: This study aims to use one of these peptides as a template to achieve a new enzyme inhibitor with the help of bioinformatics servers. Materials and Methods: A new inhibitory compound for the ACE enzyme was introduced by modeling a series of peptide compounds with the help of the ZINC15 server. Then, toxicity prediction of the compound was investigated by SWISS-ADME. Molecular docking with ACE were evaluated using MVD and Auto Dock-Vina and their interactions were mapped using Discovery Studio and Ligplot. Results: This introduced compound has proper binding energy and due to appropriate interactions with amino acids of the enzyme active site, non-toxicity in the nervous system, cardiovascular, liver, and skin sensitivity and following Lipinski s rules probably acts as an Effective inhibitory enzyme ligand. Conclusions: This new compound could be used as a new and safer option with low side effects and appropriate efficacy for controlling blood pressure in the treatment of patients with cardiovascular diseases, as well as decreasing mortality in patients with Covid-19 with hypertension.

کليدواژه ها

Angiotensin-converting enzyme, Cardiovascular diseases, Covid-19, Lipinski s rules, Molecular docking, Natural tripeptides.

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علی شهریاری , 1400 , طراحی لیگاند مهاری جدید بر پایه برخی تری پپتیدهای طبیعی جهت مهار آنزیم تبدیل کننده آنژیوتانسین در بیماران مبتلا به کووید19 توسط نرم افزارهای بیوانفورماتیک , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی