Plant protease inhibitors against SARS-CoV-2 main protease: an in silico approach

Abstract

Aim: To evaluate using bioinformatics tools the interactions between plant protease inhibitors (PIs) and SARS-CoV-2 Mpro. Materials & methods: This was an in silico study based on molecular docking, molecular dynamics simulations and quantum biochemistry calculations. Results: The plant PIs pineapple cystatin and sesame cystatin interacted allosterically with Mpro, leading to significant structural alterations. These conformational changes lead to a reduction of the area and volume of the Mpro proteolytic site, likely affecting the protease activity and, consequently, reducing viral replication. Conclusion: This work highlights the therapeutic potential of plant PIs as candidates for future in vivo investigations into new therapeutics for COVID-19.