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In the present study,  in silico  PLpro inhibitory potential of 28 polyphenolic compounds was validated, which possesses  in vivo  inhibitory potential against different SARS-CoV-2 replication enzymes. Among 28 polyphenolic compounds amentoflavone, tiliroside, papyriflavanol A and indinavir exhibited good binding affinity of toward PLpro has been considered for further virtual screening processes. Comprehensive analysis indicates that amentoflavone, tiliroside, and papyriflavanol A phenolic compounds demonstrate very high stability and higher inhibiting potential to bind with the Thr158 and Leu162 dyad of PLpro among 28 phenolic compounds. Further ADME and DFT analysis of amentoflavone, and papyrifalvanol A reveal that possess excellent pharmacokinetic and molecular electrostatic potentials. MD simulation and MM-GBSA analysis of amentoflavone, tiliroside, and one anti-viral drug indinavir toward PLpro (PDB ID 6W9C) result revealed that phenolic compounds amentoflavone, tiliroside possess excellent simulation trajectories toward the binding pocket of PLpro essential to inhibit SARS-CoV-2 multiplication. Further MM-GBSA analysis affirm that PLpro-amentoflavone complex exhibit high MMGBSA score of −106.56Kcal/mol. However, further human clinical trials are essential to justify their clinical pertinence.

Polyphenolic Phytochemicals Exhibit Promising SARS-COV-2 Papain Like Protease (PLpro) Inhibition Validated through a Computational Approach