Computational protocol: Design of multiligand inhibitors for the swine flu H1N1 neuraminidase binding site

Similar protocols

Protocol publication

[…] The Protein Data Bank crystal structure (2hu0) of the neuraminidase in H5N1 bound to oseltamivir was used as a reference and a model built for H1N1 neuraminidase was used for docking studies. AutoDock (The Scripps Research Institute, La Jolla, CA, USA) was used for protein-ligand docking studies. Chemical structures were downloaded from Pubchem and similar databases and verified or drawn using ACD Chemsketch (Advanced Chemistry Development, Inc., Toronto, ON, Canada) Protein electrostatic potential was calculated using the Adaptive Poisson Boltzmann Solver (ABPS) with AutoDockTools release 1.5.4. Molecular graphics images were produced using the UCSF Chimera package from the Computer Graphics Laboratory, University of California, San Francisco, CA, USA. […]

Pipeline specifications

Software tools AutoDock, ChemSketch, UCSF Chimera
Applications Drug design, Protein interaction analysis
Organisms Sus scrofa
Diseases Influenza, Human
Chemicals Camphor, Menthol, N-Acetylneuraminic Acid, Oseltamivir, Zanamivir