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Information × Registration Number 0121U114117, ( 0221U106637  ) R & D request Title Computer-aided design of selective chemical probes of angiotensin-converting enzyme 2 Head Volochniuk Dmytro M., д.х.н. Registration Date 03-12-2021 Organization Institute of Organic Chemistry NAS of Ukraine popup.description1 The main goal of this project is to design selective chemical probes for direct ef-ficient modulation of ACE2 catalytic activity as a way to study SARS-CoV-2-induced side effects. Several computational models for ACE2-targeted virtual screening, toxicity, selectivity and BBB permeability prediction will be created. Artificial intelligence-driven de novo design will be used to generate new poten-tial inhibitors of ACE2. For the automatic elaboration of the synthetic procedure for obtaining these compounds, new version of the Retrosynthetic Combinatorial Analysis Procedure (RECAP) will be implemented. For each molecule it will provide a set of commercially available reagents and reactions (including recent-ly appeared), that are needed for its synthesis. Finally, computationally preselect-ed compounds will be synthesized and tested in fluorometric assays against both enzymes ACE2 and ACE to ensure selectivity of designed ACE2 inhibitors. popup.nrat_date 2024-12-09 Close