Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach.

Using the molecular dynamics and molecular docking techniques, we have refined the structure of the coronavirus NSP13 helicase, a number of potential inhibitors, containing cage fragment were proposed and their probable mechanism of action was clarified. The proposed approach is also suitable for the design of ligands interacting with other viral helicases.