COVID-19 is a global pandemic caused by infection with the SARS-CoV-2 virus. Common symptoms of this respiratory disease include a cough, fever, difficulty breathing, fatigue, headache, sore throat, loss of taste or smell, congestion, nausea, vomiting, and diarrhea. Viral pneumonia may develop in severe cases, potentially resulting in death. This risk is heightened in those over the age of 60 and with various pre-existing conditions. Currently, remdesivir is the only drug to have received widespread approval for treatment of COVID-19. The SARS-CoV-2 MPro, an enzyme essential for viral replication and transcription, remains an active target in the search for new treatments. In a previous study by N’Ait Ousidi et al., two novel thiazolyl-indazole derivatives were synthesized through the heterocyclization of phenacyl bromide with (R)-carvone and (R)-pulegone thiosemicarbazones. In this study, the potential for these compounds to inhibit the SARS-CoV-2 MPro is evaluated. The binding affinity and potential interactions of each compound were evaluated through Schrödinger Glide docking, AMBER molecular dynamics simulations, and MM-GBSA energetics calculations.

In-silico investigation of the binding affinity of novel thiazolyl-indazole derivatives to SARS-Cov-2 MPro

ACS Spring Meeting 2021

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