Discovery of SARS-CoV-2 Main Protease Inhibitors from NaturalProducts via Machine Learning with Pharmacophore Modeling, SimilarityMethods, and Molecular Dynamics

result: Two rounds of molecular docking were applied to filter and refine the hits, leading to the identification of 17 promising compounds with favorable binding interactions and physicochemical profiles. Molecular dynamics simulations of top hits demonstrated stable binding within the Mpro active site, with binding energies supporting their potential as potent inhibitors.