Search academic texts

Information × Registration Number 0223U004655, 0123U102849 , R & D reports Title Molecular design, synthesis and screening of new potential antiviral pharmaceutical ingredients for the treatment of infectious diseases COVID-19 popup.stage_title Head Kaluhin Oleh M., к.х.н. Registration Date 29-11-2023 Organization V.N. Karazin Kharkiv National University popup.description2 Purpose of work – development of pharmacophore, molecular dynamic models, de novo generation of chemical space according to the DAECS algorithm and search for new protease inhibitors of the SARS-CoV-2 virus; carrying out the molecular design of dual action inhibitors taking into account the mechanisms of specific binding to ligands of both Mpro and PLpro proteases; selection of lead compounds that are promising for the creation of anti-coronavirus drugs taking into account ADMET parameters. Research methodology – is based on the method of critical analysis of scientific literature presented in the resources of the global information system, in particular, in the databases SciFider, Scopus, DrugBank, PubMed, Target & Drug Data for Coronavirus; on methods of creating 3D pharmacophore and all-atom molecular dynamics models and QSAR models; de novo chemical space generation algorithms, docking, methods for creating a retrosynthetic plan for the synthesis of promising lead molecules. Product Description popup.authors Ivanov Volodymyr V. Zakharov Anton B. Kalugin Oleg M. Kovalenko Serhii M. Kolesnik Yaroslav V. popup.nrat_date 2023-11-29 Close