During these pandemic times, in response to the global call for identifying and characterizing specific and potent SARS-CoV-2 antivirals, we conducted in silico screening of an in-house library to assess its furin inhibition potential. Molecular docking studies indicated zero generation EDA cored PAMAM dendrimer and its guanylthiourea derivatives as potential furin inhibitors. Interestingly, the dendrimer conjugate masks furin’s substrate binding site and hence would prevent the binding of furin to spike protein. Further, molecular dynamics (MD) simulation revealed PAMAM and its conjugates to bind to the catalytic triad of furin. Further biological evaluations are in progress.