Molecular Docking of Glycyrrhiza glabra against the Conserved Target M1, NA andNS1 Proteins of Influenza A Viral Strains Identified through Pangenome Analysis

Influenza viruses that infect humans are known to swiftly evolve over time. Influenza A virus has a negative single-stranded RNA genome in eight segments. Pangenome analysis of twelve strains of Influenza A viruses H1N1, H1N2, H2N2, H3N2, H5N1, H5N6, H7N2, H7N3, H7N7, H7N9, H9N2, and H10N8 gave insight on the core genes that are conserved and accessory genes that are specific for the strains. The proteins Neuraminidase, Matrix M1 and Nonstructural protein 1 were encoded by the core genes of segments 6, 7, and 8 respectively which proves that they are conserved in almost all the strains of influenza. The 3Dimensional structures of the core genes were interpreted by homology modeling and compared with corresponding Protein Data Bank structures (4MWQ, IEA3, 2GX9). Among several anti-viral phytocompounds that were virtually screened against the modeled and PDB target proteins, three molecules of Indian plant Glycyrrhiza glabra had high scores and interactions. Compounds 2,4,4 Trihydrochalcone, Davidigenin and Licoflavone B docked well with the Neuraminidase, Matrix protein M1 and Nonstructural Protein NS1 respectively with good scores, minimized energy and interacted with the active sites. The compounds obeyed Lipinskis Rule of five and exhibited drugability as well. Thus the present study focused on the drugable lead compounds from glabra that has inhibitory activities against the viral attachment, replication and matrix structure.\n\nO_FIG O_LINKSMALLFIG WIDTH=200 HEIGHT=85 SRC=\"FIGDIR/small/831461v1_ufig1.gif\" ALT=\"Figure 1\">\nView larger version (24K):\norg.highwire.dtl.DTLVardef@de27deorg.highwire.dtl.DTLVardef@10b9cc9org.highwire.dtl.DTLVardef@1628b20org.highwire.dtl.DTLVardef@9c2336_HPS_FORMAT_FIGEXP M_FIG C_FIG