Computational Discovery of Natural Dual Inhibitors Targeting SARS‐CoV‐2 Main and Papain‐Like Proteases

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Computational analysis uncovers natural inhibitors for SARS-CoV-2 proteases, indicating potential therapeutics.

Natural compounds derived from plants showed potential as inhibitors of SARS-CoV-2 proteases, significantly impacting therapeutic strategies.
M080 demonstrated favorable binding affinities and pharmacokinetic properties, marking it as a promising candidate for further research.
Molecular docking and dynamics simulations revealed binding stability of selected compounds in the active sites of proteases.
These findings highlight the role of natural compounds in the search for effective SARS-CoV-2 inhibitors, suggesting avenues for preclinical investigation.

Yamari et al. (2025) studied this question.

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