[Fragment Molecular Orbital Calculation Analysis of Influenza Neuraminidase and Inhibitor Interactions].

Abstract

The interactions between 4 compounds used as influenza neuraminidase inhibitors-oseltamivir, zanamivir, laninamivir, and peramivir- and influenza virus neuraminidase were analyzed using pair interaction energy decomposition analysis based on fragment molecular orbital (FMO) method, quantitatively elucidating binding characteristics of each inhibitor. Our calculations revealed that structures with common functional groups showed similar binding characteristics, whereas structures with functional groups differing in hydrophilicity/hydrophobicity showed different types of intermolecular interactions for the same amino acid residues. Such analysis is expected to be effective for precise molecular design in structure-based drug design.