Plant Protease Inhibitors Against SARS-CoV-2 Main Protease: An In⟓ilico 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.

Keywords::

• COVID-19
• molecular docking
• plant protease inhibitors
• quantum calculation
• SARS-CoV-2 main protease

Supplementary data

To view the supplementary data that accompany this paper please visit the journal website at: www.tandfonline.com/doi/suppl/10.2217/fvl-2022-0189

Financial & competing interests disclosure

This study was supported by grants from Brazilian institutions CNPq (National Council for Scientific and Technological Development) and CAPES (Office to Coordinate Improvement of University Personnel). P Souza has a grant for a seniorresearcher from CNPq at process no. 305003/2022-4. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

No writing assistance was utilized in the production of this manuscript.

Additional information

Funding

This study was supported by grants from Brazilian institutions CNPq (National Council for Scientific and Technological Development) and CAPES (Office to Coordinate Improvement of University Personnel). P Souza has a grant for a seniorresearcher from CNPq at process no. 305003/2022-4. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed. No writing assistance was utilized in the production of this manuscript.