Computational Evaluation and Multi-Criteria Optimization of Natural Compound Analogs Targeting SARS-CoV-2 Proteases

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Computational evaluation reveals natural compound analogs effectively target SARS-CoV-2 proteases, suggesting new therapeutic strategies.

Natural compound analogs were evaluated for their ability to bind to SARS-CoV-2 proteases, offering potential therapeutic candidates.
CHEMBL1720210, a shogaol derivative, displayed strong binding with PLpro at -9.34 kcal/mol, indicating its potential effectiveness.
Automated docking and ADMET profiling were used to analyze over 600 compounds, identifying several bioactive analogs with promising interactions.
The in silico framework aids in prioritizing candidates for future experimental validation and could enhance therapeutic exploration against COVID-19.

Negru et al. (2025) studied this question.

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