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Synthesis of unusutual amino acids used as building blocks of inhibitors of the main protease of the Coronavirus SARS-CoV-2 3CL Mpro

Grant number: 23/13679-3
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Effective date (Start): January 01, 2024
Effective date (End): December 31, 2024
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Carlos Alberto Montanari
Grantee:Vinícius Gimenes Roqueto
Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

Despite the success in the application of vaccines to combat the new coronavirus and the end of the pandemic state of emergency announced by the WHO, studies regarding SARS-CoV-2, as well as the development of drugs to treat COVID-19, are still ongoing. of extreme relevance for medicinal chemistry and public health, given the potential economic and social threats that a new variant can cause to the population. In this sense, the NEQUIMED group continues to develop inhibitors of the main protease of the virus, SARS-CoV-2 3CL Mpro, carrying out tests on it and other cysteine proteases and developing theoretical and statistical support through chemoinformatics aiming to optimize the inhibition results in the tests on biochemical and biological targets in the search for drug candidates. Therefore, this project continues in parallel with the production of enzyme inhibitors, as it aims to synthesize, purify, characterize and scale up building blocks that will compose the inhibitors planned with computational tools produced by postgraduate students. These blocks consist of unnatural amino acids synthesized from L-Boc-Serine converted into alkyl halide and subjected to Negishi cross-coupling reaction with organozinc to add heterocycles to its side chain. Thus, through these coupling modifications, the aim is to increase the solubility of the compounds, keeping them permeable to the cell membrane in order to intensify the interaction with proteases as an antiviral agent when placed in the P1 position together with the warhead group. Furthermore, this is an initiative for future work that aims to reduce the group's dependence on external chemical inputs initiated in a previous PIBIC project.

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