Journal
PATHOGENS
Volume 10, Issue 9, Pages -Publisher
MDPI
DOI: 10.3390/pathogens10091208
Keywords
SARS-CoV-2; thiomorpholine derivatives; spike; antivirals
Categories
Funding
- UNAM [PAPIIT IN202020, PIAPI2005]
- DGTI LANCAD-UNAM-DGTIC
- NSERC [RGPIN/04897-2017]
- NSERC Undergraduate Student Research Award
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After the outbreak of the COVID-19 pandemic in 2020, the international scientific community focused on developing antiviral drugs and vaccines. This study conducted a computational simulation of compounds designed previously to inhibit the virus entry into cells, with results indicating that certain compounds may be potential anti-COVID-19 agents.
At the end of 2019, the world was struck by the COVID-19 pandemic, which resulted in dire repercussions of unimaginable proportions. From the beginning, the international scientific community employed several strategies to tackle the spread of this disease. Most notably, these consisted of the development of a COVID-19 vaccine and the discovery of antiviral agents through the repositioning of already known drugs with methods such as de novo design. Previously, methylthiomorphic compounds, designed by our group as antihypertensive agents, have been shown to display an affinity with the ACE2 (angiotensin converting enzyme) receptor, a key mechanism required for SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) entry into target cells. Therefore, the objective of this work consists of evaluating, in silico, the inhibitory activity of these compounds between the ACE2 receptor and the S1 subunit of the SARS-CoV-2 spike protein. Supported by the advances of different research groups on the structure of the coronavirus spike and the interaction of the latter with its receptor, ACE2, we carried out a computational study that examined the effect of in-house designed compounds on the inhibition of said interaction. Our results indicate that the polyphenol LQM322 is one of the candidates that should be considered as a possible anti-COVID-19 agent.
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