| Popis: |
Background: Due to the COVID-19 pandemic more than 265 million people are infected with more than 5 million deaths across the world. On November 26 WHO designated B.1.1.529 (omicron) as a variant of concern. The search for an effective and appropriate drug to manage COVID-19 remains a big challenge. Here we investigate whether a captopril drug can be repurposed for COVID-19. The first angiotensin-converting enzyme (ACE) inhibitor is captopril. To cure heart failure and high blood pressure, captopril is used alone or in combination with other drugs. The COVID-19 S protein binds strongly to the angiotensin-converting-enzyme 2 (ACE2) receptor, an enzyme that physiologically counteracts renin-angiotensin-aldosterone system activity while also acting as a receptor for the COVID-19 virus.Methods: Using machine learning approaches, We have implemented a multi-modal pipeline (DrugX), containing 14 modules that were constructed using different approaches like chemical information, target-based, docking-based, symptom-based, target-based, and circuit-based to check whether a drug is repurposed for COVID-19. Here, we describe the effectiveness of the captopril drug for repurposing in COVID-19 based on the analysis of modules of the DrugX pipeline.Results and conclusion: We reported that the captopril drug had similar features to COVID-19 medication based on deep learning modules that utilize chemoinformatics properties. The drug captopril also showed the interaction with COVID-19 targets, and it reported similar symptoms as COVID-19. The study concludes that captopril regulates UP/DOWN gene expression of the ACE2 gene. The DrugX pipeline gave a SI score of 8 (sum of all categorical values of all modules) and a Pi score of 0.57 (total executed tools run/SI score) to the captopril drug. Out of 14 modules, captopril obtained a score of 0 in 6 modules and 1 in 8 modules (100%). The captopril drug predicts a high score indicating its repurposing properties for COVID-19. |
