In silico studies of phytochemicals of antiviral plants against human papillomavirus-16 E6 Oncoprotein

High-risk human papillomavirus is the leading cause of cervical cancer among women. The Oncoprotein E6 of the virus disrupts apoptosis by the interaction with Fas-associated death domain and Procaspase 8, leading to cancer. Targeting the interactions of Oncoprotein E6 with Fas-associated death domain (FADD) and Procaspase 8 offers potential therapeutic pathways of restoring Apoptosis. Phytochemicals of 12 medicinal plants of northeast India, with antiviral properties, have been investigated as potential inhibitors of E6 oncoprotein action. The study identified eight top binding phytoconstituents with reference to Myricetin as the standard antiviral drug. Among the top eight phytoconstituents, Apiin, Centaurein and Okanin-4′-O-β-d-(3″,4″,6″-triacetyl)-glucopyranoside produced good docking results, and the stability of their interactions with the target HPV16 E6 Oncoprotein ((PDB ID: 4GIZ) is confirmed with molecular dynamics simulation analysis.