Development of new dual antiviral/anti-inflammatory inhibitors in silico for the treatment of COVID-19

Abstract

Virtual in silico screening and receptor-based docking in three-dimensional structural models of active sites of biological molecules involved in the mechanisms of SARS-CoV-2 virus exposure to the organism was performed using cepharanthine as a representative structure. A number of hits were identified that were characterised by binding energies to target active sites at or above the level of the representative structure of cepharanthine. Receptor-based docking showed that the hit molecules had the potential to inhibit Mpro and PLpro SARS-COV-2 proteases, which are involved in viral replication mechanisms, as well as Janus kinase, which mediates intracellular signaling and is responsible for inflammatory processes.