AI Article Synopsis
- - The study aims to develop new treatment options to inhibit SARS-CoV-2 by targeting the interaction between the virus and the ACE2 protein, which the virus uses to enter human cells.
- - Researchers conducted virtual screening of nearly 500,000 compounds, leading to the identification of 20 compounds with a strong potential to block this interaction while being safe for human use.
- - The identified compounds are available for further validation through in vitro tests, contributing to the search for effective COVID-19 treatments.
Article Abstract
Aims: The COVID-19 disease caused by the SARS-CoV-2 has become a pandemic and there are no effective treatments that reduce the contagion. It is urgent to propose new treatment options, which are more effective in the interaction between viruses and cells. In this study was to develop a search for new pharmacological compounds against the angiotensin-converting enzyme 2 (ACE2), to inhibit the interaction with SARS-CoV-2.
Materials And Methods: Docking, virtual screening using almost 500,000 compounds directed to interact in the region between the residues (Gln24, Asp30, His34, Tyr41, Gln42, Met82, Lys353, and Arg357) in ACE2. The average of ΔG, the standard deviation value and the theoretical toxicity from compounds were analyzed.
Key Findings: 20 best compounds directed to interact in ACE2 with a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (ProTox-II and PreADMET), to difficult the interaction between ACE2 and region binding domain (RBD) of SARS-CoV-2.
Significance: In this study, 20 compounds were determined by docking focused on the region of interaction between ACE2 and RBD of SARS-CoV-2 was carried out. The compounds are publicly available to validate the effect in in vitro tests.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7294299 | PMC |
| http://dx.doi.org/10.1016/j.lfs.2020.117970 | DOI Listing |
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