Computational and Experimental Discovery of Hemagglutinin-Targeting Agents from Populus szechuanica: Molecular Docking, Characterization, and Antiviral Potential

Influenza, a highly contagious respiratory infection, continues to threaten global health with significant transmission rates and annual fatalities of 400,000. The virus's rapid mutation and genetic reassortment necessitate the development of effective antiviral drugs. Among other proteins related to the influenza virus, Hemagglutinin (HA) helps the virus to enter and invade the human body. Hence in the present study molecular docking combined with pharmacokinetic assessments was implemented to streamline drug development for the target protein Hemagglutinin (HA). A database of 24 potential compounds was screened using PubChem, followed by ADMET and drug-likeness analysis. A total of 07 ligands retrieved from PubChem database with favorable profiles were considered for the molecular docking process with hemagglutinin as the target protein through the AutoDock Vina package present in the PyRx software. The docking results identified that among the tested compounds, 5,7,4’-Trihydroxy-3-methoxyflavanone isolated from plant Populus szechuanica and retrieved from PubChem database (PubChem ID 72281) exhibited the highest docking score of -8.5 kcal/mol in comparison with standard drug Apigenin which displayed a docking score of -8.4 kcal/mol against target protein HA. Hence compound 5,7,4’-Trihydroxy-3-methoxyflavanone can be further developed as an effective drug against the influenza virus.