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Molecular design and synthesis of Coronavirus SARS-CoV-2 main protease (SARS Cov-2 Mpro) inhibitors

Grant number: 20/06543-0
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): July 01, 2020
Effective date (End): April 30, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Carlos Alberto Montanari
Grantee:Anwar Shamim
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated research grant:20/04653-2 - Molecular design and synthesis of coronavirus SARS-CoV-2 main protease (SARS CoV-2 Mpro) inhibitors, AP.R

Abstract

The current worldwide outbreak of the Coronavirus with a pandemic declared by the World Health Organization (WHO) is beginning to strike in Brazilian lands. This pandemic urged us to start an emergency project in the search for new proteases inhibitors of the main Coronavirus protease (SARS Cov-2 Mpro) as antiviral agents actingon the Coronavirus. Several Cysteine Protease Inhibitors (CPs) under development in our group have a 60-70% similarity in the Coronavirus SARS 3C protease (CHEMBL3927), directly in the SARS Coronavirus (CHEMBL612575) and also in feline Coronavirus (CHEMBL612744). Mostly, our inhibitors are similar to the new SARS Cov-2 Mpro inhibitors [1, 2]. Thus, we will initially test the entire NEQUIMED/IQSC/USP database in phenotypic tests that will be carried out at the Institute of Biomedical Sciences, ICB/USP. Concomitantly, we will modify the structures of our CP inhibitors to improve the percentage of similarity to the best-known inhibitors and for which we will seek evidence of action on the disseminated Coronavirus in Brazil. Also, we will immediately employ our artificial intelligence tools with machine learning to select test candidates from the drugs currently in therapy, experimental and investigational drugs and those drug candidates that are in clinical phases. (AU)