October 2022
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After almost two years of the COVID-19 pandemic, vaccination drives are finally being implemented in countries. However, there is still no complete cure for the disease. There has been a growing demand for the screening of natural compounds for the development of a drug against this deadly virus. With the ongoing research on endophytic fungi and their applications in the pharmaceutical industry due to the presence of various bioactive compounds, they can be used as a potential source against the Papain-like protease (PLpro) enzyme of SARS-CoV-2. Compounds were selected based on previous in vitro studies on antiviral activity and thus repurposed for SARS-CoV-2. Then, ligands were evaluated for their adsorption, distribution, metabolism, and excretion (ADME) properties and docked against the protein using molecular docking software (AutoDock Vina) to check their inhibitory action. Out of thirty-three compounds evaluated, the top five compounds were found to be Neosartoryadin A, Talaromyolide D, Acetylstachyflin, Chermisinone B and podophyllotoxin with good docking scores and stable interatomic interactions with active residues. Neosartoryadin A exhibits the best stable interaction as a ligand and therefore should be considered for further in vitro analysis against the SARS-CoV-2 PLpro enzyme.