Molecular design, synthesis and screening of new potential antiviral pharmaceutical ingredients for the treatment of infectious diseases COVID-19

The project is focused on a fundamental scientific problem caused by the COVID-19 pandemic, namely, the search for inhibitors of SARS-CoV-2 virus proteases to develop direct-acting antiviral drugs. The project is devoted to in silico pharmacophore screening, docking, and molecular dynamic simulation to establish the mechanisms of binding of active centers of viral proteases with ligands capable of effectively protease blocking, as well as experimental investigation on the synthesis and testing of binding of selected compounds with virus proteases to validate the developed theoretical models. For hit molecules, synthesis methods will be suggested, taking into account the requirements of "green chemistry”. Particular attention will be paid to the search for dual-acting molecules that can simultaneously bind specifically to both the Mpro and PLpro proteases. These proteases play a crucial role in replicating SARS-CoV-2 and are convenient targets for pharmacological effects on the virus.

Responsible person

Oleh Kaluhin
PhD in Chemistry, Associate Professor
Phone: +380 (57) 707-55-56
E-mail: chemdean@karazin.ua