The top two molecular docking performers, lamellarin H ( ) and lamellarin K , were subjected to 100 ns simulations while complexed with SARS-CoV-2 main protease (Mpro) for advanced stability and binding affinity analyses. Additionally, The top two compounds docked against Zika virus main protease (Mpro), lamellarin S (26) and lamellarin Z , have been also complexed and simulated for 100 ns.