An Evidence of Drug Repurposing for COVID-19 Pandemic Based on <i>In silico</i> Investigation from Phenolic Derivatives of Silybum Marianum Against SARS-Cov-2 Proteins

The outbreak of coronavirus disease-2019 (COVID-19) had a striking impact on the worldwide healthcare system within very short period. availability large number clinical data SARS-CoV-2, conventional precautionary majors, and treatment strategies with existing therapeutic antiviral drug molecules also fails to control progression disease transmission among population. Hence, we implemented pharmacoinformatics approaches facilitate discovery by repurposing naturally available as an effective intervention. major phenolic derivatives <em>Silybum marianum </em>(Milk thistle) have been identified investigated for ADME (Absorption, Distribution, Metabolism Excretion)/tox properties. Co-crystallized structure three proteins (i.e., main protease, RNA binding domain nucleocapsid phosphoprotein Spike receptor domain) from SARS-CoV-2 molecular docking (MD) interaction compounds milk thistle. Furthermore, 100 ns MD simulation was performed silibinin molecule based ADMET interaction. Being less toxic in ADME, good stability across trajectories targeted explicate that can be promising candidate against protease will helpful cease enzymatic activity viral replication transcription.