Search academic texts

Information × Registration Number 0222U005394, 0122U200284 , R & D reports Title Computer-aided design of selective chemical probes of angiotensin-converting enzyme 2 popup.stage_title Head Volochniuk Dmytro M., д.х.н. Registration Date 29-12-2022 Organization Institute of Organic Chemistry NAS of Ukraine popup.description2  Effective virtual screening models based on the structure of ligands and targets were created to predict activity against ACE2. A new N-RECAP tool has been developed for automated retrosynthetic analysis taking into account recently developed reactions. A targeted library of commercially available and de novo generated compounds was found, which will be identified as potential ACE2 inhibitors by virtual screening. The identification of a reduced focus library of compounds, the promisingness of which will be confirmed by docking (≈400), which were synthesized and biologically tested, was carried out.Several ACE2 inhibitors have been developed that can be used as chemical probes to study the adverse effects of COVID-19. Product Description popup.authors Yehorov Dmytro Victorovich Volochniuk Dmytro M. Oksiuta Oleksandr V`iacheslavovych popup.nrat_date 2022-12-29 Close