Research Article | Volume: 5, Issue: 9, September, 2015

Quantum Chemical Investigation of C12 and C6 Position of Oseltamivir Sialidase Antiviral Inhibitor

Krishnan Chandrasekaran   

Open Access   

Published:  Sep 27, 2015

DOI: 10.7324/JAPS.2015.50922

The ab initio and DFT investigation of C12 & C6 position of oseltamivir sialidase inhibitor reveals that the absence of pyranose oxygen ring in the inhibitor structure drastically increases binding affinity of the inhibitor in relation to the pyranose based inhibitors. The investigation further reveals that the methyl and ethyl group at the C12 position have substantial binding affinity due to their inherent hyperconjugative and charge transfer effects between C4 and C13 bond. The analysis at C6 position of oseltamivir inhibitor discloses that the methyl amine group increases the binding affinity due to their strong hydrogen bonding tendency with the vicinity receptors. Hence, the investigation validates that the 12-methyl-oseltamivir, 12-ethyl-oseltamivir and 6-methylamine-oseltamivir inhibitor become the potential candidate for the development effective sialidase antiviral inhibitors.

Keyword:     Oseltamivir Sialidase inhibitors. Binding affinity influenza virus.


Chandrasekaran Krishnan. Quantum Chemical Investigation of C12 And C6 Position of Oseltamavir Sialidase Antiviral Inhibitor. J App Pharm Sci, 2015; 5 (09): 120-123.

Copyright:The Author(s). This is an open access article distributed under the Creative Commons Attribution Non-Commercial License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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