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

Narayanan, Manoj M., Nair, Chandrasekhar B., Sanjeeva, Shilpa K., Subba, Rao P.V., Pullela, Phani K. and Barrow, Colin J. 2013, Design of multiligand inhibitors for the swine flu H1N1 neuraminidase binding site, Advances and applications in bioinformatics and chemistry, vol. 6, no. 1, pp. 47-53, doi: 10.2147/AABC.S49503.

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Title Design of multiligand inhibitors for the swine flu H1N1 neuraminidase binding site
Author(s) Narayanan, Manoj M.
Nair, Chandrasekhar B.
Sanjeeva, Shilpa K.
Subba, Rao P.V.
Pullela, Phani K.
Barrow, Colin J.ORCID iD for Barrow, Colin J. orcid.org/0000-0002-2153-7267
Journal name Advances and applications in bioinformatics and chemistry
Volume number 6
Issue number 1
Start page 47
End page 53
Total pages 7
Publisher Dove Medical Press
Place of publication Auckland, New Zealand
Publication date 2013
ISSN 1178-6949
Keyword(s) binding energy
H1N1
influenza
molecular docking
multiligand
neuraminidase
virus
Summary Viral neuraminidase inhibitors such as oseltamivir and zanamivir prevent early virus multiplication by blocking sialic acid cleavage on host cells. These drugs are effective for the treatment of a variety of influenza subtypes, including swine flu (H1N1). The binding site for these drugs is well established and they were designed based on computational docking studies. We show here that some common natural products have moderate inhibitory activity for H1N1 neuraminidase under docking studies. Significantly, docking studies using AutoDock for biligand and triligand forms of these compounds (camphor, menthol, and methyl salicylate linked via methylene bridges) indicate that they may bind in combination with high affinity to the H1N1 neuraminidase active site. These results also indicate that chemically linked biligands and triligands of these natural products could provide a new class of drug leads for the prevention and treatment of influenza. This study also highlights the need for a multiligand docking algorithm to understand better the mode of action of natural products, wherein multiple active ingredients are present.
Language eng
DOI 10.2147/AABC.S49503
Field of Research 059999 Environmental Sciences not elsewhere classified
Socio Economic Objective 970105 Expanding Knowledge in the Environmental Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2013, Dove Medical Press
Free to Read? Yes
Persistent URL http://hdl.handle.net/10536/DRO/DU:30060859

Document type: Journal Article
Collections: School of Life and Environmental Sciences
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.