In-silico Analysis of Flax Phytochemicals Against the Main Protease Mproof SARS-CoV-2

Introduction: Flax seeds and microgreens are used in food enrichment due to their rich nutritional effects, but their antiviral potential has been scarcely studied. The present study evaluates the phytochemical composition of flax for structural inhibition of the main protease Mpro of SARS-CoV-2. Methodology: The ADMET analysis of the 31 phytochemicals of flax and their molecular docking against Mpro was performed. Principal Component Analysis (PCA) to study structure activity relationship was performed. Pearson’s Correlation was also applied for further validation. The best candidate was analyzed using Molecular Dynamics (MD) simulation and gmx_MMPBSA free binding energy analysis. Results: The ADMET analysis revealed that only 7 of the 31 compounds had favorable druglikeness and were non-toxic. Molecular docking revealed high negative binding energies of -7.8, -7.8, and -7.7 kcal/mol for catechin, luteolin, and kaempferol. The catechin with the highest number of hydrogen bond donors showed a consistent interaction with a significant number of hydrogen bonds during the 100 ns MD simulation trajectory Discussion: These findings indicate the inhibition potential of flax phytochemicals against Mpro of SARS-CoV-2 by interacting with active site residues Cys145 and His41. The PCA and Pearson’s Correlation revealed that more hydrogen bond donors can lead to a high negative binding energy. Conclusion: This in-silico study reveals the structural inhibition potential of flax phytochemicals against Mpro of SARS-CoV-2, and thus can be further studied for the development of treatment against COVID-19.